UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(1S,4aR,5S,8aS)-5-[2-(5,8-diacetoxy-1,4-dihydronaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylene-dec [(1S,4aR,5S,8aS)-5-[2-(5,8-diace…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 500 0.23 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 200 0.25 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 200 0.25 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 200 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 200 0.25 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 500 0.23 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 200 0.25 Functional ≤ 10μM
Z80485 Z80485 SK-MEL-28 (Melanoma Cells) 200 0.25 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.05 19.05 -17.07 0 6 0 79 522.682 10 ↓

Analogs

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Popular Name: [(1S,4aR,5S,8aR)-5-[2-(5,8-diacetoxy-1,4-dihydronaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylene-dec [(1S,4aR,5S,8aR)-5-[2-(5,8-diace…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 500 0.23 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 200 0.25 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 200 0.25 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 200 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 200 0.25 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 500 0.23 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 200 0.25 Functional ≤ 10μM
Z80485 Z80485 SK-MEL-28 (Melanoma Cells) 200 0.25 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.05 18.61 -17.42 0 6 0 79 522.682 10 ↓

Analogs

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Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 200 0.30 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 100 0.32 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 200 0.30 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 200 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 200 0.30 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 200 0.30 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 100 0.32 Functional ≤ 10μM
Z80485 Z80485 SK-MEL-28 (Melanoma Cells) 200 0.30 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.07 13.63 -9.27 0 4 0 60 420.549 5 ↓

Analogs

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Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 200 0.30 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 100 0.32 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 200 0.30 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 200 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 200 0.30 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 200 0.30 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 100 0.32 Functional ≤ 10μM
Z80485 Z80485 SK-MEL-28 (Melanoma Cells) 200 0.30 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.07 13.66 -9.88 0 4 0 60 420.549 5 ↓

Analogs

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Popular Name: [(1S,4aR,5S,8aS)-5-[2-[(4aR,9aR)-9,10-dioxo-1,4,4a,9a-tetrahydroanthracen-2-yl]ethyl]-1,4a-dimethyl- [(1S,4aR,5S,8aS)-5-[2-[(4aR,9aR)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.87 16.92 -10 0 4 0 60 488.668 6 ↓

Analogs

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Popular Name: [(1S,4aR,5S,8aR)-5-[2-[(4aR,9aR)-9,10-dioxo-1,4,4a,9a-tetrahydroanthracen-2-yl]ethyl]-1,4a-dimethyl- [(1S,4aR,5S,8aR)-5-[2-[(4aR,9aR)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.87 16.49 -10.29 0 4 0 60 488.668 6 ↓

Analogs

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Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 1100 0.22 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 300 0.24 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 600 0.23 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 1100 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 1100 0.22 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 1100 0.22 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 300 0.24 Functional ≤ 10μM
Z80485 Z80485 SK-MEL-28 (Melanoma Cells) 600 0.23 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.27 15.58 -18.71 0 7 0 91 524.654 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 2300 0.25 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 900 0.26 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 1900 0.25 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 1900 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 1900 0.25 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 2300 0.25 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 900 0.26 Functional ≤ 10μM
Z80485 Z80485 SK-MEL-28 (Melanoma Cells) 1900 0.25 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.15 7.81 -16.81 2 5 0 79 440.58 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 2300 0.25 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 900 0.26 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 1900 0.25 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 1900 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 1900 0.25 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 2300 0.25 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 900 0.26 Functional ≤ 10μM
Z80485 Z80485 SK-MEL-28 (Melanoma Cells) 1900 0.25 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.15 7.78 -16.86 2 5 0 79 440.58 5 ↓

Analogs

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Popular Name: (E,4R)-5-[(1S,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylene-decalin-1-yl]-3-methyl-pent-2-ene-1 (E,4R)-5-[(1S,3R,4aS,8aS)-3-hydr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.86 3.49 -4.24 3 3 0 61 322.489 4 ↓

Analogs

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Popular Name: (E,4S)-5-[(1S,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylene-decalin-1-yl]-3-methyl-pent-2-ene-1 (E,4S)-5-[(1S,3R,4aS,8aS)-3-hydr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.86 2.39 -5.04 3 3 0 61 322.489 4 ↓

Analogs

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Popular Name: (E,4R)-5-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylene-decalin-1-yl]-3-methyl-pent-2-ene-1 (E,4R)-5-[(1R,3R,4aS,8aS)-3-hydr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.86 2.19 -5.87 3 3 0 61 322.489 4 ↓

Analogs

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Popular Name: (E,4S)-5-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylene-decalin-1-yl]-3-methyl-pent-2-ene-1 (E,4S)-5-[(1R,3R,4aS,8aS)-3-hydr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.86 2.1 -6.63 3 3 0 61 322.489 4 ↓

Analogs

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Popular Name: [(E,1R)-1-[[(1S,3R,4aS,8aS)-3-acetoxy-5,5,8a-trimethyl-2-methylene-decalin-1-yl]methyl]-4-acetoxy-2- [(E,1R)-1-[[(1S,3R,4aS,8aS)-3-ac…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.98 14.41 -11.63 0 6 0 79 448.6 10 ↓

Analogs

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Popular Name: [(E,1S)-1-[[(1S,3R,4aS,8aS)-3-acetoxy-5,5,8a-trimethyl-2-methylene-decalin-1-yl]methyl]-4-acetoxy-2- [(E,1S)-1-[[(1S,3R,4aS,8aS)-3-ac…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.98 14.71 -13.04 0 6 0 79 448.6 10 ↓

Analogs

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Popular Name: [(E,1R)-1-[[(1R,3R,4aS,8aS)-3-acetoxy-5,5,8a-trimethyl-2-methylene-decalin-1-yl]methyl]-4-acetoxy-2- [(E,1R)-1-[[(1R,3R,4aS,8aS)-3-ac…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.98 14.37 -12.32 0 6 0 79 448.6 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(E,1S)-1-[[(1R,3R,4aS,8aS)-3-acetoxy-5,5,8a-trimethyl-2-methylene-decalin-1-yl]methyl]-4-acetoxy-2- [(E,1S)-1-[[(1R,3R,4aS,8aS)-3-ac…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.98 14.81 -11.42 0 6 0 79 448.6 10 ↓

Analogs

3994486
3994486
3994488
3994488

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Popular Name: 3-[[(1R,4aR,5S,6S,8aR)-6-hydroxy-5,8a-dimethyl-2-methylene-5-(4-methylpent-3-enyl)decalin-1-yl]methy 3-[[(1R,4aR,5S,6S,8aR)-6-hydroxy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.56 12.06 -10.39 1 4 0 60 442.64 6 ↓

Analogs

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Popular Name: ANDROGRAPHOLIDE ANDROGRAPHOLIDE

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.05 1.48 -13.17 3 5 0 87 350.455 3 ↓

Analogs

26145455
26145455

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Popular Name: (2S,4R,4aS,8aS)-4-[(2R)-2-(3-furyl)-2-hydroxy-ethyl]-4a,8,8-trimethyl-3-methylene-decalin-2-ol (2S,4R,4aS,8aS)-4-[(2R)-2-(3-fur…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.83 4.69 -5.66 2 3 0 54 318.457 3 ↓

Analogs

26144778
26144778

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Popular Name: (2S,4R,4aS,8aS)-4-[(2S)-2-(3-furyl)-2-hydroxy-ethyl]-4a,8,8-trimethyl-3-methylene-decalin-2-ol (2S,4R,4aS,8aS)-4-[(2S)-2-(3-fur…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.83 4.61 -5.4 2 3 0 54 318.457 3 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.34 11.55 -10.28 1 6 0 78 445.6 11 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.34 11.67 -11.59 1 6 0 78 445.6 11 ↓

Analogs

4802489
4802489
4802490
4802490
4802492
4802492
15657750
15657750

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Popular Name: (13S)-vitexifolin A (13S)-vitexifolin A

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.71 8.95 -1.18 1 1 0 20 290.491 4 ↓

Analogs

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Popular Name: 2(3H)-Furanone, 3-(2-(decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl)ethylidene)dihydro-4-hydroxy-, (1R-(1-alpha(E(S*)),4a-beta,5-alpha,6-alpha,8a-alpha))-; 3-(2-(Decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methyl 2(3H)-Furanone, 3-(2-(decahydro-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.05 3.29 -13.93 3 5 0 87 350.455 3 ↓

Analogs

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Popular Name: 2-[(3S,4R)-4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-decalin-1- 2-[(3S,4R)-4-[2-[(1R,4aS,5R,6R,8…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.85 10.44 -57.27 2 8 -1 133 499.58 8 ↓

Analogs

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Popular Name: 2-[(3S,4S)-4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-decalin-1- 2-[(3S,4S)-4-[2-[(1R,4aS,5R,6R,8…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.85 10.37 -56.93 2 8 -1 133 499.58 8 ↓

Analogs

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Popular Name: (E)-5-[(1S,4aR,5R,6R,8aR)-5-hydroxy-5,6,8a-trimethyl-2-methylene-decalin-1-yl]-3-methyl-pent-2-enoic (E)-5-[(1S,4aR,5R,6R,8aR)-5-hydr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.46 8.89 -47.62 1 3 -1 60 319.465 4 ↓
Lo Low (pH 4.5-6) 4.46 6.86 -5.56 2 3 0 58 320.473 4 ↓

Analogs

8763194
8763194

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Popular Name: (2S)-2-[[3-[2-[(1S,4aR,5S,8aS)-5-methoxycarbonyl-5,8a-dimethyl-2-methylene-decalin-1-yl]ethyl]-2-fur (2S)-2-[[3-[2-[(1S,4aR,5S,8aS)-5…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.68 14.33 -38.08 2 6 0 96 491.694 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.75 14.21 -39.49 1 4 1 44 414.61 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.73 9.06 -51.02 3 4 1 67 360.518 6 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.35 13.07 -41.39 1 4 1 44 388.572 7 ↓

Analogs

8917901
8917901
8917902
8917902

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.97 14.27 -12.4 0 6 0 69 507.671 9 ↓

Analogs

32138309
32138309
32138310
32138310

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Popular Name: (1R,4aS,5S,8R,8aR)-8-benzoyloxy-5-(3-formylbut-3-enyl)-1,4a-dimethyl-6-methylene-decalin-1-carboxyli (1R,4aS,5S,8R,8aR)-8-benzoyloxy-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.88 13.73 -58.37 0 5 -1 84 423.529 8 ↓
Lo Low (pH 4.5-6) 5.88 11.89 -12.27 1 5 0 81 424.537 8 ↓

Analogs

32138309
32138309
32138310
32138310

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4aS,5S,8R,8aR)-8-benzoyloxy-5-(3-formylbut-3-enyl)-1,4a-dimethyl-6-methylene-decalin-1-carboxyli (1S,4aS,5S,8R,8aR)-8-benzoyloxy-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.88 14.26 -68.85 0 5 -1 84 423.529 8 ↓
Lo Low (pH 4.5-6) 5.88 12.33 -15.14 1 5 0 81 424.537 8 ↓

Analogs

32138309
32138309
32138310
32138310

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4aR,5S,8R,8aR)-8-benzoyloxy-5-(3-formylbut-3-enyl)-1,4a-dimethyl-6-methylene-decalin-1-carboxyli (1S,4aR,5S,8R,8aR)-8-benzoyloxy-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.88 13.84 -47.4 0 5 -1 84 423.529 8 ↓
Lo Low (pH 4.5-6) 5.88 12.51 -13.37 1 5 0 81 424.537 8 ↓

Analogs

9042927
9042927
9042931
9042931

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Popular Name: [(Z,1S)-7-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylene-decalin-1-yl]-1,5-dimethyl-hept-4-enyl] [(Z,1S)-7-[(1S,4aS,8aS)-5,5,8a-t…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 8.59 15.68 -5.67 1 3 0 38 451.695 9 ↓

Analogs

9042927
9042927
9042931
9042931

Draw Identity 99% 90% 80% 70%

Popular Name: [(Z,1R)-7-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylene-decalin-1-yl]-1,5-dimethyl-hept-4-enyl] [(Z,1R)-7-[(1S,4aS,8aS)-5,5,8a-t…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 8.59 15.7 -5.99 1 3 0 38 451.695 9 ↓

Parameters Provided:

ring.id = 11712
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 11712 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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