ID: ALA4167964

Max Phase: Preclinical

Molecular Formula: C24H36O6

Molecular Weight: 420.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(/C=C/C=C/C=C/C=C/C(=O)O)=C\[C@@H](C)[C@@H](O[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1)C(C)C

Standard InChI:  InChI=1S/C24H36O6/c1-16(2)24(30-22-15-20(25)23(28)19(5)29-22)18(4)14-17(3)12-10-8-6-7-9-11-13-21(26)27/h6-14,16,18-20,22-25,28H,15H2,1-5H3,(H,26,27)/b8-6+,9-7+,12-10+,13-11+,17-14+/t18-,19-,20+,22+,23-,24+/m1/s1

Standard InChI Key:  ZOGIGJKRUBEBDV-DYONNZCLSA-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: 420.55

Molecular Weight (Monoisotopic): 420.2512

AlogP: 3.78

#Rotatable Bonds: 10

Polar Surface Area: 96.22

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.64

CX Basic pKa:

CX LogP: 4.13

CX LogD: 1.44

Aromatic Rings: 0

Heavy Atoms: 30

QED Weighted: 0.37

Np Likeness Score: 2.05

References

1. Park HB, Park JS, Lee SI, Shin B, Oh DC, Kwon HC..  (2017)  Gordonic Acid, a Polyketide Glycoside Derived from Bacterial Coculture of Streptomyces and Gordonia Species.,  80  (9): [PMID:28845982] [10.1021/acs.jnatprod.7b00293]

Source

Source(1):

• Scientific Literature