ID: ALA4640728

Max Phase: Preclinical

Molecular Formula: C27H26O9

Molecular Weight: 494.50

Molecule Type: Unknown

Representations

Canonical SMILES:  OC/C=C/c1ccc2c(c1)O[C@H](c1ccc3c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](CO)O3)[C@@H](CO)O2

Standard InChI:  InChI=1S/C27H26O9/c28-9-1-2-15-3-7-20-22(10-15)35-27(25(14-30)33-20)17-5-8-21-23(12-17)36-26(24(13-29)34-21)16-4-6-18(31)19(32)11-16/h1-8,10-12,24-32H,9,13-14H2/b2-1+/t24-,25+,26-,27+/m0/s1

Standard InChI Key:  IKMBURJDYFYECV-ALMQMIPOSA-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: 494.50

Molecular Weight (Monoisotopic): 494.1577

AlogP: 2.85

#Rotatable Bonds: 6

Polar Surface Area: 138.07

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.21

CX Basic pKa:

CX LogP: 2.54

CX LogD: 2.54

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.33

Np Likeness Score: 1.39

References

1. Yang F, Zhu W, Sun S, Ai Q, Edirisuriya P, Zhou K..  (2020)  Isolation and Structural Characterization of Specific Bacterial β-Glucuronidase Inhibitors from Noni (Morinda citrifolia) Fruits.,  83  (4): [PMID:32083868] [10.1021/acs.jnatprod.9b00279]

Source

Source(1):

• Scientific Literature