ID: ALA5201047

Max Phase: Preclinical

Molecular Formula: C25H30O12

Molecular Weight: 522.50

Representations

Canonical SMILES:  C[C@H]1O[C@@H](Oc2c3c(c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccccc24)C=COC3)[C@H](O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C25H30O12/c1-10-16(27)18(29)20(31)24(34-10)37-23-12-5-3-2-4-11(12)22(13-6-7-33-9-14(13)23)36-25-21(32)19(30)17(28)15(8-26)35-25/h2-7,10,15-21,24-32H,8-9H2,1H3/t10-,15-,16-,17-,18+,19+,20-,21-,24+,25+/m1/s1

Standard InChI Key:  JRJWTHQYOKFMNP-BSKDJEKXSA-N

Molecule Features

Natural Product: Yes

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: 522.50

Molecular Weight (Monoisotopic): 522.1737

AlogP: -1.27

#Rotatable Bonds: 5

Polar Surface Area: 187.76

Molecular Species: NEUTRAL

HBA: 12

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.91

CX Basic pKa:

CX LogP: -1.12

CX LogD: -1.12

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.25

Np Likeness Score: 1.70

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