UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (6aR,9S,9aR)-3-[(4S)-4-hydroxy-2-methyl-6-oxo-1-cyclohexenyl]-6a-methyl-9-[(2R)-2-methyloctanoyl]-9, (6aR,9S,9aR)-3-[(4S)-4-hydroxy-2…

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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) 1.81 11.68 -35.29 1 7 0 111 482.573 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6aR,9S,9aR)-3-[(4S)-4-hydroxy-2-methyl-6-oxo-1-cyclohexenyl]-6a-methyl-9-[(2S)-2-methyloctanoyl]-9, (6aR,9S,9aR)-3-[(4S)-4-hydroxy-2…

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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) 1.81 11.56 -34.38 1 7 0 111 482.573 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6aR,9R,9aR)-3-[(4S)-4-hydroxy-2-methyl-6-oxo-1-cyclohexenyl]-6a-methyl-9-[(2R)-2-methyloctanoyl]-9, (6aR,9R,9aR)-3-[(4S)-4-hydroxy-2…

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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) 1.81 12.14 -24.06 1 7 0 111 482.573 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6aR,9R,9aR)-3-[(4S)-4-hydroxy-2-methyl-6-oxo-1-cyclohexenyl]-6a-methyl-9-[(2S)-2-methyloctanoyl]-9, (6aR,9R,9aR)-3-[(4S)-4-hydroxy-2…

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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) 1.81 12.04 -22.16 1 7 0 111 482.573 8 ↓

Analogs

14558466
14558466
14558469
14558469
14558472
14558472
3946483
3946483
13369083
13369083

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Popular Name: (6aS,9R,9aR)-9-acetyl-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydropyr (6aS,9R,9aR)-9-acetyl-5-chloro-3…

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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) 2.68 12.14 -22.77 0 5 0 74 416.901 5 ↓

Analogs

14558469
14558469
14558472
14558472
14558463
14558463
3946483
3946483
13369083
13369083

Draw Identity 99% 90% 80% 70%

Popular Name: (6aS,9R,9aR)-9-acetyl-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydropyr (6aS,9R,9aR)-9-acetyl-5-chloro-3…

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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) 2.68 12.14 -23.19 0 5 0 74 416.901 5 ↓

Analogs

14558472
14558472
14558463
14558463
14558466
14558466
3946483
3946483
13369083
13369083

Draw Identity 99% 90% 80% 70%

Popular Name: (6aR,9R,9aR)-9-acetyl-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydropyr (6aR,9R,9aR)-9-acetyl-5-chloro-3…

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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) 2.68 13.29 -21.57 0 5 0 74 416.901 5 ↓

Analogs

33953883
33953883
3946483
3946483
14558463
14558463
14558466
14558466
14558469
14558469

Draw Identity 99% 90% 80% 70%

Popular Name: (6aR,9R,9aR)-9-acetyl-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydropyr (6aR,9R,9aR)-9-acetyl-5-chloro-3…

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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) 2.68 13.3 -21.52 0 5 0 74 416.901 5 ↓

Analogs

33953883
33953883
34072761
34072761
38625959
38625959
38625963
38625963
38625967
38625967

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Popular Name: epi-isochromophilone II epi-isochromophilone II

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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) 3.90 9.5 -10.79 1 4 0 68 390.907 6 ↓

Parameters Provided:

ring.id = 134510
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 = 134510 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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