3-tridecyl phenol

ID: ALA448270

Chembl Id: CHEMBL448270

Cas Number: 72424-02-3

PubChem CID: 155892

Max Phase: Preclinical

Molecular Formula: C19H32O

Molecular Weight: 276.46

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 3-Tridecyl Phenol | 3-tridecylphenol|Phenol, 3-tridecyl-|72424-02-3|3-tridecyl phenol|Cardanol C13:0|CHEMBL448270|m-tridecylphenol|SCHEMBL6557699|DTXSID50222715|CHEBI:186150|IFGRPNIAGKTMCH-UHFFFAOYSA-N|EX-A6677|BDBM50259929|LMPK15010003|NS00094723

Canonical SMILES:  CCCCCCCCCCCCCc1cccc(O)c1

Standard InChI:  InChI=1S/C19H32O/c1-2-3-4-5-6-7-8-9-10-11-12-14-18-15-13-16-19(20)17-18/h13,15-17,20H,2-12,14H2,1H3

Standard InChI Key:  IFGRPNIAGKTMCH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA448270

   Phenol, 3-tridecyl-

Molecule Features

Natural Product: Yes

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: 276.46

Molecular Weight (Monoisotopic): 276.2453

AlogP: 6.25

#Rotatable Bonds: 12

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: 7.52

CX LogD: 7.52

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.45

Np Likeness Score: 0.41

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. 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