UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (6S,7S,8R)-6-methoxy-6,7-dimethyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydropyrano[6,5-f][1,3]benzodioxo (6S,7S,8R)-6-methoxy-6,7-dimethy…

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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) 4.02 7.1 -11.3 0 7 0 65 402.443 5 ↓

Analogs

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Popular Name: 1-[(6S,7R,8R)-6-hydroxy-8-(4-hydroxy-3,5-dimethoxy-phenyl)-6-methyl-7,8-dihydropyrano[6,5-f][1,3]ben 1-[(6S,7R,8R)-6-hydroxy-8-(4-hyd…

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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) 2.30 2.85 -11.78 2 8 0 104 402.399 4 ↓

Analogs

39315033
39315033
39315034
39315034
39315035
39315035
39315036
39315036
5167037
5167037

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Popular Name: 1-[(6S,7R,8R)-6-methoxy-6-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydropyrano[6,5-f][1,3]benzodioxol 1-[(6S,7R,8R)-6-methoxy-6-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) 3.19 7.12 -10.9 0 8 0 82 430.453 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(6S,7R,8R)-8-(4-hydroxy-3,5-dimethoxy-phenyl)-6-methoxy-6-methyl-7,8-dihydropyrano[6,5-f][1,3]ben 1-[(6S,7R,8R)-8-(4-hydroxy-3,5-d…

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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) 2.92 5 -10.83 1 8 0 93 416.426 5 ↓

Analogs

5809634
5809634
5809635
5809635
5809641
5809641
5809642
5809642
5809645
5809645

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R,8S)-8-(2,4-dimethoxyphenyl)-6-hydroxy-6-methylol-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-ca (6S,7R,8S)-8-(2,4-dimethoxypheny…

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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) 1.68 -3.26 -51.3 2 9 -1 126 403.363 5 ↓

Parameters Provided:

ring.id = 39780
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 = 39780 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=39780&filter.purchasability=annotated

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