ID: ALA2332222

Max Phase: Preclinical

Molecular Formula: C29H28O9

Molecular Weight: 520.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)[C@H]1[C@@H](O)[C@@]2(OC)c3c(OC)cc(OC)cc3O[C@@]2(c2ccc3c(c2)OCO3)[C@@H]1c1ccccc1

Standard InChI:  InChI=1S/C29H28O9/c1-32-18-13-21(33-2)25-22(14-18)38-28(17-10-11-19-20(12-17)37-15-36-19)24(16-8-6-5-7-9-16)23(27(31)34-3)26(30)29(25,28)35-4/h5-14,23-24,26,30H,15H2,1-4H3/t23-,24-,26-,28+,29+/m1/s1

Standard InChI Key:  LRAANIDQMLMHFL-IDAMAFBJSA-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: 520.53

Molecular Weight (Monoisotopic): 520.1733

AlogP: 3.51

#Rotatable Bonds: 6

Polar Surface Area: 101.91

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.22

CX Basic pKa:

CX LogP: 3.32

CX LogD: 3.32

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.49

Np Likeness Score: 1.44

References

1. Pan L, Acuña UM, Li J, Jena N, Ninh TN, Pannell CM, Chai H, Fuchs JR, Carcache de Blanco EJ, Soejarto DD, Kinghorn AD..  (2013)  Bioactive flavaglines and other constituents isolated from Aglaia perviridis.,  76  (3): [PMID:23301897] [10.1021/np3007588]

Source

Source(1):

• Scientific Literature