ID: ALA2442982

Max Phase: Preclinical

Molecular Formula: C66H108O32

Molecular Weight: 1413.56

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)OC[C@@]1(C)CC[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@@H]3C1

Standard InChI:  InChI=1S/C66H108O32/c1-26-38(73)43(78)46(81)55(89-26)96-51-41(76)31(21-69)92-59(53(51)98-54-49(84)50(28(71)22-85-54)95-56-47(82)44(79)39(74)29(19-67)90-56)93-32-23-86-58(52(42(32)77)97-57-48(83)45(80)40(75)30(20-68)91-57)94-37-11-12-62(6)33(60(37,3)4)9-13-63(7)34(62)10-14-66-35-17-61(5,24-87-27(2)70)15-16-65(35,25-88-66)36(72)18-64(63,66)8/h26,28-59,67-69,71-84H,9-25H2,1-8H3/t26-,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-,58-,59-,61-,62-,63+,64-,65+,66-/m0/s1

Standard InChI Key:  BJMQXZYAADZAOC-KVUQGMGNSA-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: 1413.56

Molecular Weight (Monoisotopic): 1412.6824

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