broussoflavonol B

ID: ALA4466409

Chembl Id: CHEMBL4466409

Cas Number: 99217-70-6

PubChem CID: 480828

Max Phase: Preclinical

Molecular Formula: C26H28O7

Molecular Weight: 452.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1c(-c2ccc(O)c(O)c2)oc2c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c2c1=O

Standard InChI:  InChI=1S/C26H28O7/c1-13(2)6-9-16-21(29)17(10-7-14(3)4)25-20(22(16)30)23(31)26(32-5)24(33-25)15-8-11-18(27)19(28)12-15/h6-8,11-12,27-30H,9-10H2,1-5H3

Standard InChI Key:  WKVKAWWZXXTJEH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4466409

   Broussoflavonol B

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 452.50

Molecular Weight (Monoisotopic): 452.1835

AlogP: 5.31

#Rotatable Bonds: 6

Polar Surface Area: 120.36

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.03

CX Basic pKa: ┄

CX LogP: 5.73

CX LogD: 4.23

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.30

Np Likeness Score: 1.79

References

1. Sun Q, Wang D, Li FF, Yao GD, Li X, Li LZ, Huang XX, Song SJ..  (2016)  Cytotoxic prenylated flavones from the stem and root bark of Daphne giraldii.,  26  (16): [PMID:27400887] [10.1016/j.bmcl.2016.07.002]

Source

Source(1):

• Scientific Literature