(Z)-3-(tridec-8-en-1-yl)phenol

ID: ALA4590718

Chembl Id: CHEMBL4590718

PubChem CID: 118045944

Max Phase: Preclinical

Molecular Formula: C19H30O

Molecular Weight: 274.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCC/C=C\CCCCCCCc1cccc(O)c1

Standard InChI:  InChI=1S/C19H30O/c1-2-3-4-5-6-7-8-9-10-11-12-14-18-15-13-16-19(20)17-18/h5-6,13,15-17,20H,2-4,7-12,14H2,1H3/b6-5-

Standard InChI Key:  OTYINVFQXIKPBE-WAYWQWQTSA-N

Alternative Forms

1. Parent:

   

   ALA4590718

   3-[(Z)-tridec-8-enyl]phenol

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: 274.45

Molecular Weight (Monoisotopic): 274.2297

AlogP: 6.02

#Rotatable Bonds: 11

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: 7.16

CX LogD: 7.16

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.39

Np Likeness Score: 1.00

References

1. Gény C, Rivière G, Bignon J, Birlirakis N, Guittet E, Awang K, Litaudon M, Roussi F, Dumontet V..  (2016)  Anacardic Acids from Knema hookeriana as Modulators of Bcl-xL/Bak and Mcl-1/Bid Interactions.,  79  (4): [PMID:27008174] [10.1021/acs.jnatprod.5b00915]

Source

Source(1):

• Scientific Literature