3-[10'(Z)-heptadecenyl]phenol

ID: ALA470127

Chembl Id: CHEMBL470127

Cas Number: 111047-33-7

PubChem CID: 44575468

Max Phase: Preclinical

Molecular Formula: C23H38O

Molecular Weight: 330.56

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 3-[10'(Z)-Heptadecenyl]Phenol | 3-(10-Heptadecenyl)phenol|Cardanol C17:1|3-Heptadec-10-enylphenol|3-(10Z)-10-Heptadecen-1-ylphenol|Phenol, 3-(10Z)-10-heptadecen-1-yl-|CHEMBL470127|036S9GNQ69|111047-33-7|UNII-036S9GNQ69|3-[10'(Z)-heptadecenyl]phenol|BIEZSEGUHJMPKG-FPLPWBNLSA-N|CHEBI:168324|DTXSID601302758|3-[(Z)-heptadec-10-enyl]phenol|3-[10''(Z)-heptadecenyl]phenol|BDBM50259927|Phenol, 3-(10Z)-10-heptadecenyl-|(Z)-3-(Heptadec-10-en-1-yl)phenol|Phenol, 3-(10-heptadecenyl)-, (Z)-|3-[(10Z)-heptadecShow More⌵

Canonical SMILES:  CCCCCC/C=C\CCCCCCCCCc1cccc(O)c1

Standard InChI:  InChI=1S/C23H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-19-17-20-23(24)21-22/h7-8,17,19-21,24H,2-6,9-16,18H2,1H3/b8-7-

Standard InChI Key:  BIEZSEGUHJMPKG-FPLPWBNLSA-N

Alternative Forms

1. Parent:

   

   ALA470127

   3-(10-Heptadecenyl)phenol

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: 330.56

Molecular Weight (Monoisotopic): 330.2923

AlogP: 7.58

#Rotatable Bonds: 15

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.11

CX Basic pKa: ┄

CX LogP: 8.93

CX LogD: 8.93

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.26

Np Likeness Score: 0.77

References

1. Lee JS, Cho YS, Park EJ, Kim J, Oh WK, Lee HS, Ahn JS..  (1998)  Phospholipase Cgamma1 inhibitory principles from the sarcotestas of Ginkgo biloba.,  61  (7): [PMID:9677265] [10.1021/np970367q]

2. Akhtar MN, Lam KW, Abas F, Maulidiani, Ahmad S, Shah SA, Atta-Ur-Rahman, Choudhary MI, Lajis NH..  (2011)  New class of acetylcholinesterase inhibitors from the stem bark of Knema laurina and their structural insights.,  21  (13): [PMID:21641207] [10.1016/j.bmcl.2011.04.065]

Source

Source(1):

• Scientific Literature