UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Xanthochymol Xanthochymol

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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) 7.49 14.93 -9.18 2 6 0 109 602.812 12 ↓
Hi High (pH 8-9.5) 7.49 15.87 -11.94 1 6 0 112 601.804 12 ↓

Analogs

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Popular Name: (1R,5R,7R)-3-(3,4-dihydroxybenzoyl)-2-hydroxy-5-(3-hydroxy-3-methyl-butyl)-1-[(2R)-2-isopropenyl-5-m (1R,5R,7R)-3-(3,4-dihydroxybenzo…

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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) 6.48 11.79 -9.26 3 7 0 129 620.827 12 ↓
Hi High (pH 8-9.5) 6.48 12.65 -12.35 2 7 0 132 619.819 12 ↓

Analogs

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Popular Name: (1R,5R,7R)-3-(3,4-dihydroxybenzoyl)-2-hydroxy-1-[(2S,4R)-4-hydroxy-2-isopropenyl-5-methyl-hex-5-enyl (1R,5R,7R)-3-(3,4-dihydroxybenzo…

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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) 6.58 11.71 -10.74 3 7 0 129 618.811 12 ↓
Hi High (pH 8-9.5) 6.58 12.66 -12.69 2 7 0 132 617.803 12 ↓

Analogs

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Popular Name: (1R,5R,7S)-3-benzoyl-4-hydroxy-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)-5-(2-methylprop-1-enyl)bicyc (1R,5R,7S)-3-benzoyl-4-hydroxy-6…

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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) 6.57 14.91 -9.54 0 4 0 68 488.668 7 ↓
Hi High (pH 8-9.5) 7.16 14.17 -45.22 0 4 -1 74 487.66 7 ↓

Analogs

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Popular Name: (1R,5R,7S)-3-benzoyl-4-hydroxy-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-d (1R,5R,7S)-3-benzoyl-4-hydroxy-6…

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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) 5.20 15.38 -11.73 0 4 0 68 434.576 6 ↓

Analogs

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Popular Name: (1R,5R,7S)-3-benzoyl-4-hydroxy-5,6,6-trimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2, (1R,5R,7S)-3-benzoyl-4-hydroxy-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) 5.44 13.64 -9.49 0 4 0 68 448.603 6 ↓

Analogs

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Popular Name: (1S,5S,7R)-3-(3,4-dihydroxybenzoyl)-2-hydroxy-6,6-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3 (1S,5S,7R)-3-(3,4-dihydroxybenzo…

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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) 5.87 13.26 -20.44 2 6 0 109 534.693 8 ↓
Hi High (pH 8-9.5) 5.87 14.22 -55.4 1 6 -1 112 533.685 8 ↓

Parameters Provided:

ring.id = 189062
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 = 189062 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=189062&filter.purchasability=annotated

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