ID: ALA4294101

Max Phase: Preclinical

Molecular Formula: C27H42O7

Molecular Weight: 478.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)C[C@H](C(=O)O)[C@@H](OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O

Standard InChI:  InChI=1S/C27H42O7/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-17-34-25(27(31)32)23(26(29)30)18-24(28)33-6/h10,12,14,16,23,25H,7-9,11,13,15,17-18H2,1-6H3,(H,29,30)(H,31,32)/b20-12+,21-14+,22-16+/t23-,25+/m0/s1

Standard InChI Key:  ZBDVBGZCDFAFSD-WUHCIOOHSA-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: 478.63

Molecular Weight (Monoisotopic): 478.2931

AlogP: 5.87

#Rotatable Bonds: 17

Polar Surface Area: 110.13

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.73

CX Basic pKa:

CX LogP: 5.68

CX LogD: 0.46

Aromatic Rings: 0

Heavy Atoms: 34

QED Weighted: 0.20

Np Likeness Score: 1.24

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