ID: ALA5198732

Max Phase: Preclinical

Molecular Formula: C26H34O14

Molecular Weight: 570.54

Representations

Canonical SMILES:  CO[C@@H]1Cc2c(c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3ccccc3c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CO1

Standard InChI:  InChI=1S/C26H34O14/c1-35-16-6-12-13(9-36-16)24(40-26-22(34)20(32)18(30)15(8-28)38-26)11-5-3-2-4-10(11)23(12)39-25-21(33)19(31)17(29)14(7-27)37-25/h2-5,14-22,25-34H,6-9H2,1H3/t14-,15-,16+,17-,18-,19+,20+,21-,22-,25+,26+/m1/s1

Standard InChI Key:  BDGNSCREZRABFE-YGXUVPSYSA-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: 570.54

Molecular Weight (Monoisotopic): 570.1949

AlogP: -2.76

#Rotatable Bonds: 7

Polar Surface Area: 217.22

Molecular Species: NEUTRAL

HBA: 14

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.90

CX Basic pKa:

CX LogP: -2.21

CX LogD: -2.21

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.17

Np Likeness Score: 1.29

References

1. Xu M, Zhou J, Heng D, Su X, Onakpa MM, Bai Y, Duan JA, Che CT, Bi H, Zhao M..  (2022)  Quinone Derivatives as Promising Anti-Helicobacter pylori Agents from Aerial Parts of Mitracarpus hirtus.,  85  (4.0): [PMID:35412828] [10.1021/acs.jnatprod.1c01163]

Source

Source(1):

• Scientific Literature