UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: C17427; Kanokonol C17427; Kanokonol

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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) 3.36 4.99 -4.74 1 2 0 37 238.371 2 ↓

Analogs

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Popular Name: (3S,4R,4aR,8aS)-3-[(1R,2S,4aS,8aR)-1-[(E)-2-(3-furyl)vinyl]-2,5,5,8a-tetramethyl-4-oxo-decalin-2-yl] (3S,4R,4aR,8aS)-3-[(1R,2S,4aS,8a…

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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) 8.80 18.57 -7.72 0 4 0 60 598.868 5 ↓

Analogs

35027420
35027420
8689845
8689845

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Popular Name: (4aS,5S,8S,8aS)-8-hydroxy-5-methyl-5-vinyl-decalin-1-one (4aS,5S,8S,8aS)-8-hydroxy-5-meth…

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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) 2.15 5.22 -6.34 1 2 0 37 208.301 1 ↓

Analogs

35027420
35027420
8689845
8689845

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R,8R,8aS)-8-hydroxy-5-methyl-5-vinyl-decalin-1-one (4aS,5R,8R,8aS)-8-hydroxy-5-meth…

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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) 2.15 4.93 -6.48 1 2 0 37 208.301 1 ↓

Analogs

35027420
35027420
8689845
8689845

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S,8R,8aS)-8-hydroxy-5-methyl-5-vinyl-decalin-1-one (4aS,5S,8R,8aS)-8-hydroxy-5-meth…

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) 2.15 4.92 -6.11 1 2 0 37 208.301 1 ↓

Parameters Provided:

ring.id = 169781
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 = 169781 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=169781&filter.purchasability=annotated

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