ID: ALA4299264

Max Phase: Preclinical

Molecular Formula: C76H120O40

Molecular Weight: 1673.76

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@@H]3CC[C@]4(C)[C@H](CC[C@@]5(C)[C@H]4CC=C4[C@H]6CC(C)(C)CC[C@@]6(C(=O)O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O[C@H]7OC[C@H](O)[C@@H](O)[C@@H]7O)[C@H](O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H]7O)[C@@H]6O)CC[C@@]45C)[C@@]3(C)C=O)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C76H120O40/c1-26-38(82)44(88)49(93)64(103-26)111-56-51(95)58(61(98)99)113-69(60(56)115-65-50(94)45(89)42(86)33(21-77)106-65)108-37-13-14-72(6)35(73(37,7)25-79)12-15-75(9)36(72)11-10-29-30-20-71(4,5)16-18-76(30,19-17-74(29,75)8)70(100)116-68-59(46(90)39(83)27(2)104-68)114-66-53(97)57(54(28(3)105-66)109-62-47(91)40(84)31(80)23-101-62)112-67-52(96)55(43(87)34(22-78)107-67)110-63-48(92)41(85)32(81)24-102-63/h10,25-28,30-60,62-69,77-78,80-97H,11-24H2,1-9H3,(H,98,99)/t26-,27+,28+,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+,60+,62+,63-,64-,65-,66+,67+,68-,69+,72+,73+,74-,75-,76+/m0/s1

Standard InChI Key:  ITTILXNWLDHOGR-WQFQMZQBSA-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: 1673.76

Molecular Weight (Monoisotopic): 1672.7356

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. Jung K, Lee D, Yu JS, Namgung H, Kang KS, Kim KH..  (2016)  Protective effect and mechanism of action of saponins isolated from the seeds of gac (Momordica cochinchinensis Spreng.) against cisplatin-induced damage in LLC-PK1 kidney cells.,  26  (5): [PMID:26838808] [10.1016/j.bmcl.2016.01.056]

Source

Source(1):

• Scientific Literature