(1-O-acetyl-(3'R,8'R)-dihydroxyeicosanoyl)glycerol

ID: ALA4445696

Chembl Id: CHEMBL4445696

PubChem CID: 155518017

Max Phase: Preclinical

Molecular Formula: C25H48O7

Molecular Weight: 460.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCC[C@@H](O)CCCC[C@@H](O)CC(=O)OCC(O)COC(C)=O

Standard InChI:  InChI=1S/C25H48O7/c1-3-4-5-6-7-8-9-10-11-12-15-22(27)16-13-14-17-23(28)18-25(30)32-20-24(29)19-31-21(2)26/h22-24,27-29H,3-20H2,1-2H3/t22-,23-,24?/m1/s1

Standard InChI Key:  DACWNGIUPVAFTQ-YOQGVNIDSA-N

Alternative Forms

1. Parent:

   

   ALA4445696

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 460.65

Molecular Weight (Monoisotopic): 460.3400

AlogP: 4.44

#Rotatable Bonds: 22

Polar Surface Area: 113.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.61

CX Basic pKa: ┄

CX LogP: 4.68

CX LogD: 4.68

Aromatic Rings: ┄

Heavy Atoms: 32

QED Weighted: 0.16

Np Likeness Score: 0.92

References

1. Bloor S, Catchpole O, Mitchell K, Webby R, Davis P..  (2019)  Antiproliferative Acylated Glycerols from New Zealand Propolis.,  82  (9): [PMID:31429567] [10.1021/acs.jnatprod.8b00562]

Source

Source(1):

• Scientific Literature