UCSF

ZINC00828203

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 26th, 2004 28 Yes

Popular Name: Diphyllin Diphyllin

Find On: PubMed — Wikipedia — Google

CAS Number: 22055-22-7

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) 3.66 5.65 -15.74 1 7 0 83 380.352 3 ↓
Hi High (pH 8-9.5) 3.66 6.41 -41.24 0 7 -1 86 379.344 3 ↓

Vendor Notes

Note Type Comments Provided By
biological_use Cytotoxin IBScreen Bioactives ZereneX Building Blocks
biological_source Lignan from roots of Diphylleia grayi, leaves of Cleistanthus collinus, Justicia procumbens and Haplophyllum hispanicum ZereneX Building Blocks
mechanism Potent V-ATPase inhibitor ZereneX Building Blocks
biological_use Regulator of osteoclastic resorption lacunae and bone resorption IBScreen Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 2), Other Other 7200 0.26 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 7200 0.26 ADME/T ≤ 10μM

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

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