ID: ALA2442990

Max Phase: Preclinical

Molecular Formula: C34H56O4

Molecular Weight: 528.82

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCO[C@@H]1OC[C@]23CC[C@@]1(C)C[C@H]2C1=CC[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]2(C)[C@]1(C)C[C@H]3O

Standard InChI:  InChI=1S/C34H56O4/c1-8-9-18-37-28-30(4)16-17-34(21-38-28)23(19-30)22-10-11-25-31(5)14-13-26(35)29(2,3)24(31)12-15-32(25,6)33(22,7)20-27(34)36/h10,23-28,35-36H,8-9,11-21H2,1-7H3/t23-,24-,25+,26-,27+,28+,30-,31-,32+,33+,34+/m0/s1

Standard InChI Key:  HEBBXXAVGNXUJI-WJKHXOIUSA-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: 528.82

Molecular Weight (Monoisotopic): 528.4179

AlogP: 7.27

#Rotatable Bonds: 4

Polar Surface Area: 58.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.38

CX LogD: 6.38

Aromatic Rings: 0

Heavy Atoms: 38

QED Weighted: 0.30

Np Likeness Score: 2.90

References

1. Mu LH, Huang CL, Zhou WB, Guo DH, Liu P..  (2013)  Methanolysis of triterpenoid saponin from Ardisia gigantifolia stapf. and structure-activity relationship study against cancer cells.,  23  (22): [PMID:24095094] [10.1016/j.bmcl.2013.09.029]

Source

Source(1):

• Scientific Literature