ID: ALA4586649

Max Phase: Preclinical

Molecular Formula: C26H26O6

Molecular Weight: 434.49

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CC(C)(C)c1cc(-c2coc3cc4c(c(OC)c3c2=O)C=CC(C)(C)O4)c(O)cc1O

Standard InChI:  InChI=1S/C26H26O6/c1-7-25(2,3)17-10-15(18(27)11-19(17)28)16-13-31-21-12-20-14(8-9-26(4,5)32-20)24(30-6)22(21)23(16)29/h7-13,27-28H,1H2,2-6H3

Standard InChI Key:  YEFCNTFZHPGTGS-UHFFFAOYSA-N

Molecule Features

Natural Product: No

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

Properties

Molecular Weight: 434.49

Molecular Weight (Monoisotopic): 434.1729

AlogP: 5.53

#Rotatable Bonds: 4

Polar Surface Area: 89.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.41

CX Basic pKa:

CX LogP: 5.16

CX LogD: 5.12

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.53

Np Likeness Score: 2.52

References

1. Raksat A, Maneerat W, Rujanapun N, Andersen RJ, Pyne SG, Laphookhieo S..  (2019)  Antibacterial and Inhibitory Activities against Nitric Oxide Production of Coumaronochromones and Prenylated Isoflavones from Millettia extensa.,  82  (8): [PMID:31403786] [10.1021/acs.jnatprod.9b00216]

Source

Source(1):

• Scientific Literature