ID: ALA5271744

Max Phase: Preclinical

Molecular Formula: C24H40O6

Molecular Weight: 424.58

Representations

Canonical SMILES:  C[C@H]1/C=C/[C@H]2OC(C)(C)O[C@H]2C(=O)O[C@H](CCCCCCCC(=O)O)[C@@H](C)CCC1

Standard InChI:  InChI=1S/C24H40O6/c1-17-11-10-12-18(2)19(13-8-6-5-7-9-14-21(25)26)28-23(27)22-20(16-15-17)29-24(3,4)30-22/h15-20,22H,5-14H2,1-4H3,(H,25,26)/b16-15+/t17-,18+,19-,20-,22-/m1/s1

Standard InChI Key:  STSHRTKOPFMPCS-YWCMLPBGSA-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: 424.58

Molecular Weight (Monoisotopic): 424.2825

AlogP: 5.25

#Rotatable Bonds: 8

Polar Surface Area: 82.06

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.62

CX Basic pKa:

CX LogP: 5.75

CX LogD: 3.04

Aromatic Rings: 0

Heavy Atoms: 30

QED Weighted: 0.33

Np Likeness Score: 1.71

References

1. Demeritte A, Wuest WM..  (2020)  A look around the West Indies: The spices of life are secondary metabolites.,  28  (23.0): [PMID:33038665] [10.1016/j.bmc.2020.115792]

Source

Source(1):

• Scientific Literature