ID: ALA5219015

Max Phase: Preclinical

Molecular Formula: C27H30O15

Molecular Weight: 594.52

Representations

Canonical SMILES:  COc1ccc2c(c1O)C(=O)c1cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(C)c(O)c1C2=O

Standard InChI:  InChI=1S/C27H30O15/c1-8-13(5-10-16(17(8)29)18(30)9-3-4-12(38-2)21(33)15(9)19(10)31)41-27-25(37)23(35)22(34)14(42-27)7-40-26-24(36)20(32)11(28)6-39-26/h3-5,11,14,20,22-29,32-37H,6-7H2,1-2H3/t11-,14-,20+,22-,23+,24-,25-,26+,27-/m1/s1

Standard InChI Key:  YBQCHGJKVGQERM-IIESPVIWSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 594.52

Molecular Weight (Monoisotopic): 594.1585

AlogP: -2.17

#Rotatable Bonds: 6

Polar Surface Area: 242.13

Molecular Species: NEUTRAL

HBA: 15

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.34

CX Basic pKa:

CX LogP: 0.26

CX LogD: 0.21

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.15

Np Likeness Score: 1.78

References

1. Zhang Z, Shang ZP, Jiang Y, Qu ZX, Yang RY, Zhang J, Lin YX, Zhao F..  (2022)  Selective Inhibition of PTP1B by New Anthraquinone Glycosides from Knoxia valerianoides.,  85  (12.0): [PMID:36399709] [10.1021/acs.jnatprod.2c00879]

Source

Source(1):

• Scientific Literature