UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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) -1.25 -6.2 -10.02 5 10 0 155 390.385 5 ↓

Analogs

35455779
35455779
35455784
35455784
35455789
35455789

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Popular Name: C17429; Kanokoside B; Suspensolide F C17429; Kanokoside B; Suspensoli…

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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) -1.86 -7.06 -14.24 7 12 0 196 478.491 9 ↓

Analogs

38589132
38589132

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Popular Name: 7-deoxyloganetate 7-deoxyloganetate

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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) 0.75 3.41 -47.22 1 4 -1 70 197.21 1 ↓
Lo Low (pH 4.5-6) 0.75 1.38 -6.07 2 4 0 67 198.218 1 ↓

Analogs

38589132
38589132

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Popular Name: 7-deoxyloganetate; 7-deoxyloganetic acid; CPD-9980 7-deoxyloganetate; 7-deoxylogane…

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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) 0.75 3.66 -51.87 1 4 -1 70 197.21 1 ↓
Lo Low (pH 4.5-6) 0.75 1.65 -6.52 2 4 0 67 198.218 1 ↓

Analogs

14556842
14556842
4098358
4098358

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Popular Name: (1S,4aR,7S,7aR)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol (1S,4aR,7S,7aR)-4,7-dimethyl-1,4…

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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) 2.12 3.61 -3.2 1 2 0 29 168.236 0 ↓

Analogs

14556839
14556839
4098358
4098358

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Popular Name: cis-trans-nepetalactol cis-trans-nepetalactol

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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) 2.12 3.76 -2.49 1 2 0 29 168.236 0 ↓

Analogs

38595420
38595420
38595421
38595421
38595422
38595422

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Popular Name: (2R,3R,4S,5S,6R)-3-[[(1S,4aS,5S,7S,7aS)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c] (2R,3R,4S,5S,6R)-3-[[(1S,4aS,5S,…

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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) -2.00 -9.92 -13.26 6 9 0 149 348.348 3 ↓

Analogs

38595421
38595421
38595422
38595422
38595419
38595419

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Popular Name: (2R,3R,4S,5S,6R)-3-[[(1S,4aS,5S,7R,7aS)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c] (2R,3R,4S,5S,6R)-3-[[(1S,4aS,5S,…

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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) -2.00 -9.69 -14.14 6 9 0 149 348.348 3 ↓

Analogs

38595422
38595422
38595419
38595419
38595420
38595420

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,4S,5S,6R)-3-[[(1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c] (2R,3R,4S,5S,6R)-3-[[(1S,4aS,5R,…

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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) -2.00 -9.84 -14.98 6 9 0 149 348.348 3 ↓

Analogs

38595419
38595419
38595420
38595420
38595421
38595421

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,4S,5S,6R)-3-[[(1S,4aS,5R,7R,7aS)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c] (2R,3R,4S,5S,6R)-3-[[(1S,4aS,5R,…

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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) -2.00 -9.66 -13.76 6 9 0 149 348.348 3 ↓

Parameters Provided:

ring.id = 135670
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 = 135670 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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