ID: ALA2332128

Max Phase: Preclinical

Molecular Formula: C31H46O6

Molecular Weight: 514.70

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  C=C1C(=O)O[C@@H]2C[C@@H]3[C@]4(CC[C@]5(C)[C@@H]([C@H](C)CC(=O)CC(C)(C)O)CC[C@@]35C)C[C@]4(CCC(=O)OC)[C@H]12

Standard InChI:  InChI=1S/C31H46O6/c1-18(14-20(32)16-27(3,4)35)21-8-10-29(6)23-15-22-25(19(2)26(34)37-22)31(11-9-24(33)36-7)17-30(23,31)13-12-28(21,29)5/h18,21-23,25,35H,2,8-17H2,1,3-7H3/t18-,21-,22-,23+,25-,28-,29+,30+,31-/m1/s1

Standard InChI Key:  IAPFVMVXUKIQBQ-QQUVVESZSA-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: 514.70

Molecular Weight (Monoisotopic): 514.3294

AlogP: 5.41

#Rotatable Bonds: 8

Polar Surface Area: 89.90

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.56

CX LogD: 4.56

Aromatic Rings: 0

Heavy Atoms: 37

QED Weighted: 0.34

Np Likeness Score: 3.17

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