Combretic acid B

ID: ALA1689267

Chembl Id: CHEMBL1689267

PubChem CID: 51041528

Max Phase: Preclinical

Molecular Formula: C32H50O6

Molecular Weight: 530.75

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Combretic Acid B | Combretic Acid B|CHEBI:70003|CHEMBL1689267|Q27138346|rel-(24S)-7beta-(acetyloxy)-3,24-dihydroxy-9beta,19-cyclolanost-25-en-28-oic acid

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

Standard InChI:  InChI=1S/C32H50O6/c1-18(2)22(34)9-8-19(3)21-10-12-29(6)26-23(38-20(4)33)16-24-30(7,27(36)37)25(35)11-13-31(24)17-32(26,31)15-14-28(21,29)5/h19,21-26,34-35H,1,8-17H2,2-7H3,(H,36,37)/t19-,21-,22+,23+,24+,25+,26+,28-,29+,30+,31-,32+/m1/s1

Standard InChI Key:  PYMOVAUYBLDWHR-OFMKDZFSSA-N

Alternative Forms

1. Parent:

   

   ALA1689267

   COMBRETIC ACID B

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: 530.75

Molecular Weight (Monoisotopic): 530.3607

AlogP: 5.75

#Rotatable Bonds: 7

Polar Surface Area: 104.06

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.37

CX Basic pKa: ┄

CX LogP: 4.70

CX LogD: 1.79

Aromatic Rings: ┄

Heavy Atoms: 38

QED Weighted: 0.29

Np Likeness Score: 3.49

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