ID: ALA3037935

Max Phase: Preclinical

Molecular Formula: C64H104O31

Molecular Weight: 1369.51

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)(C=O)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]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C64H104O31/c1-25-36(71)41(76)44(79)53(86-25)93-49-39(74)29(20-67)89-57(51(49)95-52-47(82)48(26(69)21-83-52)92-54-45(80)42(77)37(72)27(18-65)87-54)90-30-22-84-56(50(40(30)75)94-55-46(81)43(78)38(73)28(19-66)88-55)91-35-10-11-60(5)31(58(35,2)3)8-12-61(6)32(60)9-13-64-33-16-59(4,23-68)14-15-63(33,24-85-64)34(70)17-62(61,64)7/h23,25-57,65-67,69-82H,8-22,24H2,1-7H3/t25-,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+,52-,53-,54-,55-,56-,57-,59-,60-,61+,62-,63+,64-/m0/s1

Standard InChI Key:  LKDANUVPWBCRLE-OMAMTLKUSA-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: 1369.51

Molecular Weight (Monoisotopic): 1368.6562

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