Combretanone G

ID: ALA1689266

Chembl Id: CHEMBL1689266

Cas Number: 1268242-89-2

PubChem CID: 51041526

Max Phase: Preclinical

Molecular Formula: C31H50O3

Molecular Weight: 470.74

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Combretanone G | Combretanone G|CHEBI:70001|CHEMBL1689266|DTXSID801192086|Q27138344|(23E)-7beta-hydroxy-25-methoxy-9beta,19-cyclolanost-23-en-3-one|(7beta,23E)-7-Hydroxy-25-methoxy-9,19-cyclolanost-23-en-3-one|1268242-89-2

Canonical SMILES:  COC(C)(C)/C=C/C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C

Standard InChI:  InChI=1S/C31H50O3/c1-20(10-9-13-26(2,3)34-8)21-11-14-29(7)25-22(32)18-23-27(4,5)24(33)12-15-30(23)19-31(25,30)17-16-28(21,29)6/h9,13,20-23,25,32H,10-12,14-19H2,1-8H3/b13-9+/t20-,21-,22+,23+,25+,28-,29+,30-,31+/m1/s1

Standard InChI Key:  PSQJXRKLAZZNHC-OLKLHFONSA-N

Alternative Forms

1. Parent:

   

   ALA1689266

   COMBRETANONE G

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: 470.74

Molecular Weight (Monoisotopic): 470.3760

AlogP: 6.97

#Rotatable Bonds: 5

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.17

CX LogD: 6.17

Aromatic Rings: ┄

Heavy Atoms: 34

QED Weighted: 0.44

Np Likeness Score: 3.69

References

1. Toume K, Nakazawa T, Ohtsuki T, Arai MA, Koyano T, Kowithayakorn T, Ishibashi M..  (2011)  Cycloartane triterpenes isolated from Combretum quadrangulare in a screening program for death-receptor expression enhancing activity.,  74  (2): [PMID:21265555] [10.1021/np100784t]

Source

Source(1):

• Scientific Literature