ID: ALA2442981

Max Phase: Preclinical

Molecular Formula: C60H98O27

Molecular Weight: 1251.42

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]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/C60H98O27/c1-25-36(66)41(71)44(74)50(80-25)85-46-39(69)29(20-62)82-53(48(46)87-49-43(73)37(67)27(64)21-76-49)83-30-22-77-52(47(40(30)70)86-51-45(75)42(72)38(68)28(19-61)81-51)84-35-11-12-56(6)31(54(35,3)4)9-13-57(7)32(56)10-14-60-33-17-55(5,23-78-26(2)63)15-16-59(33,24-79-60)34(65)18-58(57,60)8/h25,27-53,61-62,64-75H,9-24H2,1-8H3/t25-,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-,55-,56-,57+,58-,59+,60-/m0/s1

Standard InChI Key:  BXXBZWSEWZPBSV-LLHJTMKYSA-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: 1251.42

Molecular Weight (Monoisotopic): 1250.6295

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