ID: ALA4295228

Max Phase: Preclinical

Molecular Formula: C26H42O9

Molecular Weight: 498.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(=C\CC/C(C)=C/CO[C@@H](C(=O)O)[C@H](CC(=O)O)C(=O)O)CC/C=C(\C)CC[C@H](O)C(C)(C)O

Standard InChI:  InChI=1S/C26H42O9/c1-17(8-6-10-18(2)12-13-21(27)26(4,5)34)9-7-11-19(3)14-15-35-23(25(32)33)20(24(30)31)16-22(28)29/h9-10,14,20-21,23,27,34H,6-8,11-13,15-16H2,1-5H3,(H,28,29)(H,30,31)(H,32,33)/b17-9+,18-10+,19-14+/t20-,21-,23+/m0/s1

Standard InChI Key:  DPCUSWYDKNTEFG-LCSNTCRPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 498.61

Molecular Weight (Monoisotopic): 498.2829

AlogP: 3.94

#Rotatable Bonds: 18

Polar Surface Area: 161.59

Molecular Species: ACID

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.49

CX Basic pKa:

CX LogP: 3.40

CX LogD: -4.93

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.18

Np Likeness Score: 1.63

References

1. Chepkirui C, Yuyama KT, Wanga LA, Decock C, Matasyoh JC, Abraham WR, Stadler M..  (2018)  Microporenic Acids A-G, Biofilm Inhibitors, and Antimicrobial Agents from the Basidiomycete Microporus Species.,  81  (4): [PMID:29489350] [10.1021/acs.jnatprod.7b00764]

Source

Source(1):

• Scientific Literature