ID: ALA2332129

Max Phase: Preclinical

Molecular Formula: C31H46O5

Molecular Weight: 498.70

Molecule Type: Small molecule

Representations

Synonyms (1): Rel-Carinatin E
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)OC

Standard InChI:  InChI=1S/C31H46O5/c1-19(2)16-22(32)17-20(3)23-10-12-29(6)25-9-8-24(21(4)27(34)35)30(13-11-26(33)36-7)18-31(25,30)15-14-28(23,29)5/h16,20,23-25H,4,8-15,17-18H2,1-3,5-7H3,(H,34,35)/t20-,23-,24+,25+,28-,29+,30-,31+/m1/s1

Standard InChI Key:  MLKXVOOVIJPDAI-LODSACRSSA-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: 498.70

Molecular Weight (Monoisotopic): 498.3345

AlogP: 6.76

#Rotatable Bonds: 9

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: 6.24

CX LogD: 3.42

Aromatic Rings: 0

Heavy Atoms: 36

QED Weighted: 0.28

Np Likeness Score: 3.01

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