2-oxo-kolavenic acid

ID: ALA2269078

Chembl Id: CHEMBL2269078

PubChem CID: 13918477

Max Phase: Preclinical

Molecular Formula: C20H30O3

Molecular Weight: 318.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=CC(=O)C[C@@H]2[C@@](C)(CC/C(C)=C/C(=O)O)[C@H](C)CC[C@@]12C

Standard InChI:  InChI=1S/C20H30O3/c1-13(10-18(22)23)6-8-19(4)14(2)7-9-20(5)15(3)11-16(21)12-17(19)20/h10-11,14,17H,6-9,12H2,1-5H3,(H,22,23)/b13-10+/t14-,17-,19+,20+/m1/s1

Standard InChI Key:  SLMFLTPPPXRYHP-OHGCEXCKSA-N

Alternative Forms

1. Parent:

   

   ALA2269078

   2-OXO-KOLAVENIC 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: 318.46

Molecular Weight (Monoisotopic): 318.2195

AlogP: 4.78

#Rotatable Bonds: 4

Polar Surface Area: 54.37

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.62

CX Basic pKa: ┄

CX LogP: 4.60

CX LogD: 1.89

Aromatic Rings: ┄

Heavy Atoms: 23

QED Weighted: 0.76

Np Likeness Score: 3.01

References

1. Salah MA, Bedir E, Toyang NJ, Khan IA, Harries MD, Wedge DE..  (2003)  Antifungal clerodane diterpenes from Macaranga monandra (L) Muell. et Arg. (Euphorbiaceae).,  51  (26): [PMID:14664515] [10.1021/jf034682w]

Source

Source(1):

• Scientific Literature