ID: ALA2442983

Max Phase: Preclinical

Molecular Formula: C58H96O26

Molecular Weight: 1209.38

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3CO[C@@H](O[C@H]4CC[C@]5(C)[C@H]6CC[C@]78OC[C@@]9(CC[C@](C)(CO)C[C@H]97)[C@H](O)C[C@@]8(C)[C@]6(C)CC[C@H]5C4(C)C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C58H96O26/c1-24-34(64)39(69)42(72)48(77-24)82-44-37(67)27(19-60)79-51(46(44)84-47-41(71)35(65)25(62)20-74-47)80-28-21-75-50(45(38(28)68)83-49-43(73)40(70)36(66)26(18-59)78-49)81-33-10-11-54(5)29(52(33,2)3)8-12-55(6)30(54)9-13-58-31-16-53(4,22-61)14-15-57(31,23-76-58)32(63)17-56(55,58)7/h24-51,59-73H,8-23H2,1-7H3/t24-,25+,26+,27+,28-,29-,30+,31+,32+,33-,34-,35-,36+,37+,38-,39+,40-,41+,42+,43+,44-,45+,46+,47-,48-,49-,50-,51-,53-,54-,55+,56-,57+,58-/m0/s1

Standard InChI Key:  DUNMWJFNHNNFQF-LYKFGKFTSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1209.38

Molecular Weight (Monoisotopic): 1208.6190

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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