ID: ALA459196

Max Phase: Preclinical

Molecular Formula: C29H30O10

Molecular Weight: 538.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCCC(=O)Oc1cc(-c2oc3cc(OC)c(OC)c(OC(=O)CCC=C)c3c(=O)c2OC)ccc1OC

Standard InChI:  InChI=1S/C29H30O10/c1-7-9-11-22(30)37-19-15-17(13-14-18(19)33-3)26-29(36-6)25(32)24-20(38-26)16-21(34-4)27(35-5)28(24)39-23(31)12-10-8-2/h7-8,13-16H,1-2,9-12H2,3-6H3

Standard InChI Key:  VMBWQAQAEQCVGV-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: 538.55

Molecular Weight (Monoisotopic): 538.1839

AlogP: 5.24

#Rotatable Bonds: 13

Polar Surface Area: 119.73

Molecular Species: NEUTRAL

HBA: 10

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.15

CX LogD: 4.15

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.16

Np Likeness Score: 0.78

References

1. Díaz F, Chávez D, Lee D, Mi Q, Chai HB, Tan GT, Kardono LB, Riswan S, Fairchild CR, Wild R, Farnsworth NR, Cordell GA, Pezzuto JM, Kinghorn AD..  (2003)  Cytotoxic flavone analogues of vitexicarpin, a constituent of the leaves of Vitex negundo.,  66  (6): [PMID:12828478] [10.1021/np0300784]

Source

Source(1):

• Scientific Literature