UCSF

ZINC59065450

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 23rd, 2011 34 No

Popular Name: (3-beta,4-alpha)-3,23-Dihydroxyolean-12-en-28-oic acid; Astrantiagenin E; CPD-9481; Caulosapogenin; Hederagenic acid; hederagenin (3-beta,4-alpha)-3,23-Dihydroxyo…

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Download: MOL2 SDF SMILES Flexibase

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) 5.55 10.57 -51.21 2 4 -1 81 471.702 2 ↓
Lo Low (pH 4.5-6) 5.55 8.6 -6.79 3 4 0 78 472.71 2 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0767177A1; US5885992 IBM Patent Data

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Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.