2,3-dihydroxypropyl (3R,8R)-3,8-dihydroxyicosanoate

ID: ALA4450653

Chembl Id: CHEMBL4450653

PubChem CID: 155521011

Max Phase: Preclinical

Molecular Formula: C23H46O6

Molecular Weight: 418.62

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H46O6/c1-2-3-4-5-6-7-8-9-10-11-14-20(25)15-12-13-16-21(26)17-23(28)29-19-22(27)18-24/h20-22,24-27H,2-19H2,1H3/t20-,21-,22?/m1/s1

Standard InChI Key:  NVLAJKWLQGAHLT-JAZPPYFYSA-N

Alternative Forms

1. Parent:

   

   ALA4450653

   ---

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: 418.62

Molecular Weight (Monoisotopic): 418.3294

AlogP: 3.87

#Rotatable Bonds: 21

Polar Surface Area: 107.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.60

CX Basic pKa: ┄

CX LogP: 4.24

CX LogD: 4.24

Aromatic Rings: ┄

Heavy Atoms: 29

QED Weighted: 0.17

Np Likeness Score: 0.95

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