(8'Z,10'R)-2,4-dihydroxy-6-(10-acetoxy-8-pentadecenyl)benzoic acid

ID: ALA479137

Chembl Id: CHEMBL479137

PubChem CID: 44584497

Max Phase: Preclinical

Molecular Formula: C24H36O6

Molecular Weight: 420.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCC[C@H](/C=C\CCCCCCCc1cc(O)cc(O)c1C(=O)O)OC(C)=O

Standard InChI:  InChI=1S/C24H36O6/c1-3-4-10-14-21(30-18(2)25)15-12-9-7-5-6-8-11-13-19-16-20(26)17-22(27)23(19)24(28)29/h12,15-17,21,26-27H,3-11,13-14H2,1-2H3,(H,28,29)/b15-12-/t21-/m1/s1

Standard InChI Key:  SBXHSSAGYGUAKV-OKULMJQMSA-N

Alternative Forms

1. Parent:

   

   ALA479137

   2-[(Z,10R)-10-acetyloxypentadec-8-enyl]-4,6-dihydroxybenzoic acid

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

Calculated Properties

Molecular Weight: 420.55

Molecular Weight (Monoisotopic): 420.2512

AlogP: 5.75

#Rotatable Bonds: 15

Polar Surface Area: 104.06

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.95

CX Basic pKa: ┄

CX LogP: 7.26

CX LogD: 3.78

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.19

Np Likeness Score: 1.85

References

1. Barrero AF, Sánchez JF, Rodríguez I, Maqueda M..  (1993)  Use of alkenylresorcinols from Ononis speciosa as synthetic precursors of compounds with potential biological activity.,  56  (10): [PMID:8277313] [10.1021/np50100a012]

Source

Source(1):

• Scientific Literature