UCSF

ZINC04098510

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2005 24 No

Popular Name: 6,7-DIMETHOXY-3',4',5-TRIHYDROXYFLAVONE 6,7-DIMETHOXY-3',4',5-TRIHYDROXY…

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CAS Number: 34334-69-5

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) 2.30 -1.98 -14.97 3 7 0 109 330.292 3 ↓

Vendor Notes

Note Type Comments Provided By
MP 290o C (d) Indofine
APPEARANCE Yellow solid Indofine
M.P. ~ 290 C (dec) 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 170 0.39 Binding ≤ 10μM
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 95 0.41 Binding ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 8000 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ALDR_RAT P07943 Aldose Reductase, Rat 169.824365 0.39 Binding ≤ 1μM
LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 95 0.41 Binding ≤ 1μM
ALDR_RAT P07943 Aldose Reductase, Rat 169.824365 0.39 Binding ≤ 10μM
LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 95 0.41 Binding ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 8000 0.30 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Pregnenolone biosynthesis

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