UCSF

ZINC00985403

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 6th, 2004 19 Yes

Popular Name: LIQUIRITIGENIN LIQUIRITIGENIN

Find On: PubMed — Wikipedia — Google

CAS Numbers: 578-86-9 , 69097-97-8 , [41680-09-5] , [69097-97-8]

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) 2.20 -2.65 -8.62 2 4 0 66 256.257 1 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.33e-01 g/l DrugBank-experimental
M.P. 206-208 C Indofine
M.P. 206-208C Indofine
MP 206-208o C Indofine
UniProt Database Links N8DT1_SOPFL; N8DT2_SOPFL ChEBI
SOLUBILITY Soluble in Toluene:Dioxane:; Acetic acid (95:25:4) Indofine
SOLUBILITY Soluble in toluene:dioxane:acetic acid (95:25:4) Indofine

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 340 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 340 0.48 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 2100 0.42 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Endogenous sterols
Estrogen biosynthesis

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