ID: ALA5204590

Max Phase: Preclinical

Molecular Formula: C26H34O13

Molecular Weight: 554.55

Representations

Canonical SMILES:  CO[C@H]1Cc2c(c(O[C@@H]3O[C@H](C)[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/C26H34O13/c1-10-17(28)19(30)21(32)25(36-10)39-24-12-6-4-3-5-11(12)23(13-7-16(34-2)35-9-14(13)24)38-26-22(33)20(31)18(29)15(8-27)37-26/h3-6,10,15-22,25-33H,7-9H2,1-2H3/t10-,15-,16-,17-,18-,19+,20+,21-,22-,25+,26+/m1/s1

Standard InChI Key:  RBXXNLFAFRBDMS-FTXNCMRMSA-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: 554.55

Molecular Weight (Monoisotopic): 554.1999

AlogP: -1.73

#Rotatable Bonds: 6

Polar Surface Area: 196.99

Molecular Species: NEUTRAL

HBA: 13

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.91

CX Basic pKa:

CX LogP: -1.17

CX LogD: -1.17

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.21

Np Likeness Score: 1.61

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