ID: ALA2442980

Max Phase: Preclinical

Molecular Formula: C60H98O26

Molecular Weight: 1235.42

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O[C@@H]3OC[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/C60H98O26/c1-25-36(65)41(70)44(73)50(79-25)84-46-39(68)28(20-61)80-53(48(46)86-49-43(72)37(66)27(63)21-76-49)82-30-23-77-52(47(40(30)69)85-51-45(74)42(71)38(67)29(81-51)22-75-26(2)62)83-35-12-13-56(7)31(55(35,5)6)10-14-57(8)32(56)11-15-60-33-18-54(3,4)16-17-59(33,24-78-60)34(64)19-58(57,60)9/h25,27-53,61,63-74H,10-24H2,1-9H3/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-,56-,57+,58-,59+,60-/m0/s1

Standard InChI Key:  DCQSTROBYCAYEV-NEDZPZAFSA-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: 1235.42

Molecular Weight (Monoisotopic): 1234.6346

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