3-(2,4-Dihydroxy-phenyl)-7-hydroxy-chromen-4-one

ID: ALA6694

Chembl Id: CHEMBL6694

Cas Number: 7678-85-5

PubChem CID: 5280520

Max Phase: Preclinical

Molecular Formula: C15H10O5

Molecular Weight: 270.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c(-c2ccc(O)cc2O)coc2cc(O)ccc12

Standard InChI:  InChI=1S/C15H10O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-7,16-18H

Standard InChI Key:  ZCTNPCRBEWXCGP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA6694

   2'-Hydroxydaidzein

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 270.24

Molecular Weight (Monoisotopic): 270.0528

AlogP: 2.58

#Rotatable Bonds: 1

Polar Surface Area: 90.90

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.47

CX Basic pKa: ┄

CX LogP: 2.43

CX LogD: 1.44

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.63

Np Likeness Score: 1.11

References

1. Ko HH, Weng JR, Tsao LT, Yen MH, Wang JP, Lin CN..  (2004)  Anti-inflammatory flavonoids and pterocarpanoid from Crotalaria pallida and C. assamica.,  14  (4): [PMID:15013012] [10.1016/j.bmcl.2003.11.074]

Source

Source(1):

• Scientific Literature