ID: ALA2442992

Max Phase: Preclinical

Molecular Formula: C51H84O18

Molecular Weight: 985.22

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@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@@]2(C)[C@]1(C)C[C@H]3O

Standard InChI:  InChI=1S/C51H84O18/c1-8-9-18-62-45-47(4)16-17-51(24-64-45)26(19-47)25-10-11-31-48(5)14-13-33(46(2,3)30(48)12-15-49(31,6)50(25,7)20-32(51)54)68-44-41(69-43-40(61)38(59)35(56)28(22-53)66-43)36(57)29(23-63-44)67-42-39(60)37(58)34(55)27(21-52)65-42/h10,26-45,52-61H,8-9,11-24H2,1-7H3/t26-,27+,28+,29-,30-,31+,32+,33-,34+,35+,36-,37-,38-,39+,40+,41+,42-,43-,44-,45+,47-,48-,49+,50+,51+/m0/s1

Standard InChI Key:  JVURSZYCQGOREA-HNSZYCTNSA-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: 985.22

Molecular Weight (Monoisotopic): 984.5658

AlogP: 1.38

#Rotatable Bonds: 12

Polar Surface Area: 276.14

Molecular Species: NEUTRAL

HBA: 18

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.87

CX Basic pKa:

CX LogP: 1.69

CX LogD: 1.69

Aromatic Rings: 0

Heavy Atoms: 69

QED Weighted: 0.08

Np Likeness Score: 2.32

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