ID: ALA2332133

Max Phase: Preclinical

Molecular Formula: C30H44O5

Molecular Weight: 484.68

Molecule Type: Small molecule

Representations

Synonyms (1): Dikamaliartane D
Synonyms from Alternative Forms(1):

Canonical SMILES:  C=C(C(=O)O)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC(=O)C=C(C)C)CC[C@@]24C)C[C@]13CCC(=O)O

Standard InChI:  InChI=1S/C30H44O5/c1-18(2)15-21(31)16-19(3)22-9-11-28(6)24-8-7-23(20(4)26(34)35)29(12-10-25(32)33)17-30(24,29)14-13-27(22,28)5/h15,19,22-24H,4,7-14,16-17H2,1-3,5-6H3,(H,32,33)(H,34,35)/t19-,22-,23+,24+,27-,28+,29-,30+/m1/s1

Standard InChI Key:  DOSVOFXLQSKXJN-ULLQBVCOSA-N

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

Properties

Molecular Weight: 484.68

Molecular Weight (Monoisotopic): 484.3189

AlogP: 6.67

#Rotatable Bonds: 9

Polar Surface Area: 91.67

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.21

CX Basic pKa:

CX LogP: 6.09

CX LogD: 0.57

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.36

Np Likeness Score: 3.10

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