UCSF

ZINC03871176

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2005 19 No

Popular Name: 6,7-Dihydroxyflavone 6,7-Dihydroxyflavone

Find On: PubMed — Wikipedia — Google

CAS Number: 38183-04-9

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) 2.75 3.4 -11.64 2 4 0 71 254.241 1 ↓
Hi High (pH 8-9.5) 2.52 3.74 -41.53 1 4 -1 73 253.233 1 ↓

Vendor Notes

Note Type Comments Provided By
M.P. 251-254 C Indofine
MP 253-254o C Indofine
SOLUBILITY Soluble in Methanol Indofine
APPEARANCE Yellow crystals Indofine

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ALDR-1-E Aldose Reductase (cluster #1 Of 5), Eukaryotic Eukaryotes 3980 0.40 Binding ≤ 10μM
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 9 0.59 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 8.7 0.59 Binding ≤ 1μM
ALDR_BOVIN P16116 Aldose Reductase, Bovin 3980 0.40 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 8.7 0.59 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Endogenous sterols
Estrogen biosynthesis

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

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