Khookerianone C

ID: ALA4551810

Chembl Id: CHEMBL4551810

PubChem CID: 155555801

Max Phase: Preclinical

Molecular Formula: C21H32O3

Molecular Weight: 332.48

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-15-19(23)16-20(24)21(18)17(2)22/h6-7,15-16,23-24H,3-5,8-14H2,1-2H3/b7-6-

Standard InChI Key:  PVCOJNPKQYNQCB-SREVYHEPSA-N

Alternative Forms

1. Parent:

   

   ALA4551810

   ---

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: 332.48

Molecular Weight (Monoisotopic): 332.2351

AlogP: 5.93

#Rotatable Bonds: 12

Polar Surface Area: 57.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.98

CX Basic pKa: ┄

CX LogP: 7.06

CX LogD: 6.96

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.28

Np Likeness Score: 1.47

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