ID: ALA4644490

Max Phase: Preclinical

Molecular Formula: C36H34O12

Molecular Weight: 658.66

Molecule Type: Unknown

Representations

Canonical SMILES:  OC[C@@H]1Oc2cc([C@@H]3OC[C@@H]4[C@H]3CO[C@H]4c3ccc4c(c3)O[C@@H](CO)[C@H](c3ccc(O)c(O)c3)O4)ccc2O[C@H]1c1ccc(O)c(O)c1

Standard InChI:  InChI=1S/C36H34O12/c37-13-31-35(17-1-5-23(39)25(41)9-17)47-27-7-3-19(11-29(27)45-31)33-21-15-44-34(22(21)16-43-33)20-4-8-28-30(12-20)46-32(14-38)36(48-28)18-2-6-24(40)26(42)10-18/h1-12,21-22,31-42H,13-16H2/t21-,22-,31+,32+,33+,34+,35+,36+/m1/s1

Standard InChI Key:  WYPMKMBPHURYGT-UJKBTJQPSA-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: 658.66

Molecular Weight (Monoisotopic): 658.2050

AlogP: 4.33

#Rotatable Bonds: 6

Polar Surface Area: 176.76

Molecular Species: NEUTRAL

HBA: 12

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.91

CX Basic pKa:

CX LogP: 3.32

CX LogD: 3.31

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.16

Np Likeness Score: 1.05

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