ID: ALA2332130

Max Phase: Preclinical

Molecular Formula: C30H44O3

Molecular Weight: 452.68

Molecule Type: Small molecule

Representations

Synonyms (1): Rel-Carinatin F
Synonyms from Alternative Forms(1):

Canonical SMILES:  C=C1COC(=O)CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)CC(=O)C=C(C)C)CC[C@@]2(C)[C@@H]4CC[C@@H]13

Standard InChI:  InChI=1S/C30H44O3/c1-19(2)15-22(31)16-20(3)23-9-11-28(6)25-8-7-24-21(4)17-33-26(32)10-12-29(24)18-30(25,29)14-13-27(23,28)5/h15,20,23-25H,4,7-14,16-18H2,1-3,5-6H3/t20-,23-,24+,25+,27-,28+,29-,30+/m1/s1

Standard InChI Key:  NLURVCXOWHUMQW-ZWURIJHMSA-N

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

Properties

Molecular Weight: 452.68

Molecular Weight (Monoisotopic): 452.3290

AlogP: 7.06

#Rotatable Bonds: 4

Polar Surface Area: 43.37

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.28

CX LogD: 6.28

Aromatic Rings: 0

Heavy Atoms: 33

QED Weighted: 0.26

Np Likeness Score: 3.36

References

1. Kongkum N, Tuchinda P, Pohmakotr M, Reutrakul V, Piyachaturawat P, Jariyawat S, Suksen K, Akkarawongsapat R, Kasisit J, Napaswad C..  (2013)  Cytotoxic, antitopoisomerase IIα, and anti-HIV-1 activities of triterpenoids isolated from leaves and twigs of Gardenia carinata.,  76  (4): [PMID:23550966] [10.1021/np3006887]

Source

Source(1):

• Scientific Literature