ID: ALA2332127

Max Phase: Preclinical

Molecular Formula: C30H42O5

Molecular Weight: 482.66

Molecule Type: Small molecule

Representations

Synonyms (1): Rel-Carinatin C
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)C=C(C)C)CC[C@@]35C)C[C@]4(CCC(=O)O)[C@H]12

Standard InChI:  InChI=1S/C30H42O5/c1-17(2)13-20(31)14-18(3)21-7-9-28(6)23-15-22-25(19(4)26(34)35-22)30(10-8-24(32)33)16-29(23,30)12-11-27(21,28)5/h13,18,21-23,25H,4,7-12,14-16H2,1-3,5-6H3,(H,32,33)/t18-,21-,22-,23+,25-,27-,28+,29+,30-/m1/s1

Standard InChI Key:  ZDQKEBHQSZETLM-VVYDSIJPSA-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: 482.66

Molecular Weight (Monoisotopic): 482.3032

AlogP: 6.12

#Rotatable Bonds: 7

Polar Surface Area: 80.67

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.49

CX Basic pKa:

CX LogP: 5.68

CX LogD: 2.87

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.35

Np Likeness Score: 3.41

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