ID: ALA1224403

Max Phase: Preclinical

Molecular Formula: C15H10O6

Molecular Weight: 286.24

Molecule Type: Small molecule

Representations

Synonyms (2): 3,7,8,2'-Tetrahydroxy Flavone | 3,7,8,2'-Tetrahydroxyflavone
Synonyms from Alternative Forms(2):

Canonical SMILES:  O=c1c(O)c(-c2ccccc2O)oc2c(O)c(O)ccc12

Standard InChI:  InChI=1S/C15H10O6/c16-9-4-2-1-3-7(9)14-13(20)11(18)8-5-6-10(17)12(19)15(8)21-14/h1-6,16-17,19-20H

Standard InChI Key:  NDYHNWYIGCMVMF-UHFFFAOYSA-N

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

Properties

Molecular Weight: 286.24

Molecular Weight (Monoisotopic): 286.0477

AlogP: 2.28

#Rotatable Bonds: 1

Polar Surface Area: 111.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.54

CX Basic pKa:

CX LogP: 1.81

CX LogD: 0.83

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.51

Np Likeness Score: 1.19

References

1. Hyun J, Woo Y, Hwang DS, Jo G, Eom S, Lee Y, Park JC, Lim Y..  (2010)  Relationships between structures of hydroxyflavones and their antioxidative effects.,  20  (18): [PMID:20692831] [10.1016/j.bmcl.2010.07.068]

2. Liu X, Chan CB, Jang SW, Pradoldej S, Huang J, He K, Phun LH, France S, Xiao G, Jia Y, Luo HR, Ye K..  (2010)  A synthetic 7,8-dihydroxyflavone derivative promotes neurogenesis and exhibits potent antidepressant effect.,  53  (23): [PMID:21073191] [10.1021/jm101206p]

Source

Source(1):

• Scientific Literature