Structure Database (LMSD)

Common Name
Diospolysaponin A
Systematic Name
(23S,25R)-12α,14α,17α,23-tetrahydroxyspirost-5-en-3β-yl O-α-L-rhamnopyranosyl-(1-2)-β-D-glucopyranoside
Synonyms
LM ID
LMST01080062
Status
Active
Exact Mass
Calculate m/z
786.40379
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
VFFHIACKVGDJGJ-TVRUCXRFSA-N
InChi (Click to copy)
InChI=1S/C39H62O16/c1-16-10-25(42)39(50-15-16)18(3)38(49)26(55-39)13-37(48)21-7-6-19-11-20(8-9-35(19,4)22(21)12-24(41)36(37,38)5)52-34-32(30(46)28(44)23(14-40)53-34)54-33-31(47)29(45)27(43)17(2)51-33/h6,16-18,20-34,40-49H,7-15H2,1-5H3/t16-,17+,18+,20+,21-,22+,23-,24+,25-,26+,27+,28-,29-,30+,31-,32-,33+,34-,35+,36+,37-,38-,39+/m1/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](O[C@H]4[C@H](O[C@@H]5O[C@H]([C@@H]([C@H]([C@H]5O)O)O)C)[C@@H](O)[C@H](O)[C@@H](CO)O4)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@@]3(O)[C@@H]([C@]4(OC[C@H](C)C[C@H]4O)O[C@H]3C[C@@]21O)C)[H]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Dioscorea polygonoides (#85194)
Magnoliopsida (#3398)
The Dioscorea genus: a review of bioactive steroid saponins,
J Nat Med, 2007

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 8
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 722.38
Topological Polar Surface Area 265.96
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 16
logP 4.00
Molar Refractivity 196.94

Admin

Created at
-
Updated at
2nd Sep 2021