(3-acetoxy-2-hydroxy-propyl) (3R,8R)-3,8-dihydroxyhenicosanoate

ID: ALA4457779

Chembl Id: CHEMBL4457779

PubChem CID: 155526140

Max Phase: Preclinical

Molecular Formula: C26H50O7

Molecular Weight: 474.68

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H50O7/c1-3-4-5-6-7-8-9-10-11-12-13-16-23(28)17-14-15-18-24(29)19-26(31)33-21-25(30)20-32-22(2)27/h23-25,28-30H,3-21H2,1-2H3/t23-,24-,25?/m1/s1

Standard InChI Key:  AFMPFCIDFGPJLM-AEAWWFNXSA-N

Alternative Forms

1. Parent:

   

   ALA4457779

   ---

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: 474.68

Molecular Weight (Monoisotopic): 474.3557

AlogP: 4.83

#Rotatable Bonds: 23

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: 5.13

CX LogD: 5.13

Aromatic Rings: ┄

Heavy Atoms: 33

QED Weighted: 0.14

Np Likeness Score: 0.89

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