2,4-dihydroxy-6-(8Z-pentadecenyl)benzoic acid

ID: ALA479136

Chembl Id: CHEMBL479136

Cas Number: 62071-06-1

PubChem CID: 44584496

Max Phase: Preclinical

Molecular Formula: C22H34O4

Molecular Weight: 362.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCC/C=C\CCCCCCCc1cc(O)cc(O)c1C(=O)O

Standard InChI:  InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16-19(23)17-20(24)21(18)22(25)26/h7-8,16-17,23-24H,2-6,9-15H2,1H3,(H,25,26)/b8-7-

Standard InChI Key:  ACSAQPSTIMIXGH-FPLPWBNLSA-N

Alternative Forms

1. Parent:

   

   ALA479136

   2,4-Dihydroxy-6-(8Z)-8-pentadecen-1-ylbenzoic 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: 362.51

Molecular Weight (Monoisotopic): 362.2457

AlogP: 6.21

#Rotatable Bonds: 14

Polar Surface Area: 77.76

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.95

CX Basic pKa: ┄

CX LogP: 8.05

CX LogD: 4.57

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.27

Np Likeness Score: 1.33

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