ID: ALA394043

Max Phase: Preclinical

Molecular Formula: C51H82O20

Molecular Weight: 1015.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@@H](CO)[C@H](O[C@H]7O[C@H](C)[C@@H](O[C@H]8O[C@H](C)[C@@H](O)[C@H](O)[C@@H]8O)[C@H](O)[C@@H]7O)[C@@H](O)[C@@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C

Standard InChI:  InChI=1S/C51H82O20/c1-20-10-15-51(62-19-20)21(2)32-30(71-51)17-29-27-9-8-25-16-26(11-13-49(25,6)28(27)12-14-50(29,32)7)66-48-44(70-46-39(59)36(56)34(54)23(4)64-46)41(61)43(31(18-52)67-48)69-47-40(60)37(57)42(24(5)65-47)68-45-38(58)35(55)33(53)22(3)63-45/h8,20-24,26-48,52-61H,9-19H2,1-7H3/t20-,21-,22+,23-,24+,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+/m0/s1

Standard InChI Key:  OZIHYFWYFUSXIS-LZPYTWRKSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1015.20

Molecular Weight (Monoisotopic): 1014.5399

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. Zhang XF, Cui Y, Huang JJ, Zhang YZ, Nie Z, Wang LF, Yan BZ, Tang YL, Liu Y..  (2007)  Immuno-stimulating properties of diosgenyl saponins isolated from Paris polyphylla.,  17  (9): [PMID:17350838] [10.1016/j.bmcl.2007.02.039]

Source

Source(1):

• Scientific Literature