Structure Database (LMSD)

Common Name
Spongipregnoloside A
Systematic Name
3-O-(Rhaa1-2Glcb)-3β-hydroxy-pregna-5,16-dien-20-one
Synonyms
  • 3beta-(alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyloxy)-pregna-5,16-dien-20-one
  • 3-O-(alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl)-3beta-hydroxy-pregna-5,16-dien-20-one
LM ID
LMST02030217
Status
Active
Exact Mass
Calculate m/z
624.350965
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)
RNGPDKGOULTCGD-XTMOBVPXSA-N
InChi (Click to copy)
InChI=1S/C33H52O11/c1-15(35)20-7-8-21-19-6-5-17-13-18(9-11-32(17,3)22(19)10-12-33(20,21)4)42-31-29(27(39)25(37)23(14-34)43-31)44-30-28(40)26(38)24(36)16(2)41-30/h5,16,18-31,34,36-40H,6-14H2,1-4H3/t16-,18-,19-,20+,21-,22-,23+,24-,25+,26+,27-,28+,29+,30-,31+,32-,33+/m0/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](O[C@H]4[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@@H](CO)O4)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](C(=O)C)CC[C@@]21[H])[H]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Dioscorea spongiosa (#394307)
Magnoliopsida (#3398)
The Dioscorea genus: a review of bioactive steroid saponins,
J Nat Med, 2007

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 6
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 596.71
Topological Polar Surface Area 179.51
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 11
logP 4.63
Molar Refractivity 161.86

Admin

Created at
-
Updated at
13th Sep 2021