UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

14559562
14559562
14559564
14559564
14559566
14559566

Draw Identity 99% 90% 80% 70%

Popular Name: (5aR,9aS)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g]isobenzofuran-1-one (5aR,9aS)-6,6,9a-trimethyl-4,5,5…

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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) 2.49 7.93 -9.65 0 2 0 26 234.339 0 ↓

Analogs

14559566
14559566
14559560
14559560
14559562
14559562

Draw Identity 99% 90% 80% 70%

Popular Name: (5aS,9aS)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g]isobenzofuran-1-one (5aS,9aS)-6,6,9a-trimethyl-4,5,5…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.49 8.15 -9.88 0 2 0 26 234.339 0 ↓

Parameters Provided:

ring.id = 247140
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 = 247140 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=247140&filter.purchasability=annotated

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