UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (8R)-14,16-dihydroxy-8-methyl-9-oxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-2,5,10-trione (8R)-14,16-dihydroxy-8-methyl-9-…

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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) 1.34 4.52 -13.58 2 6 0 101 306.314 0 ↓

Analogs

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Popular Name: (8S)-14,16-dihydroxy-8-methyl-9-oxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-2,5,10-trione (8S)-14,16-dihydroxy-8-methyl-9-…

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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) 1.34 4.36 -13.33 2 6 0 101 306.314 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,8R)-4,14,16-trihydroxy-8-methyl-9-oxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-2,5,10-trione (4R,8R)-4,14,16-trihydroxy-8-met…

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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) 0.43 1.24 -13.8 3 7 0 121 322.313 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,8S)-4,14,16-trihydroxy-8-methyl-9-oxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-2,5,10-trione (4R,8S)-4,14,16-trihydroxy-8-met…

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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) 0.43 1.54 -13.72 3 7 0 121 322.313 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,8R)-4,14,16-trihydroxy-8-methyl-9-oxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-2,5,10-trione (4S,8R)-4,14,16-trihydroxy-8-met…

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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) 0.43 1.93 -15.25 3 7 0 121 322.313 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,8S)-4,14,16-trihydroxy-8-methyl-9-oxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-2,5,10-trione (4S,8S)-4,14,16-trihydroxy-8-met…

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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) 0.43 0.98 -14.37 3 7 0 121 322.313 0 ↓

Parameters Provided:

ring.id = 138722
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 = 138722 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=138722&filter.purchasability=annotated

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