Structure Database (LMSD)

Common Name
Spongipregnoloside D
Systematic Name
3-O-(Rhaa1-4(Rhaa1-2)Glcb)-3β-hydroxy-16β-methoxy-pregn-5-en-20-one
Synonyms
LM ID
LMST02030220
Status
Active
Exact Mass
Calculate m/z
800.41944
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)
OVNISBFHKJPJTA-BXPTVIORSA-N
InChi (Click to copy)
InChI=1S/C40H64O16/c1-16(42)26-24(50-6)14-23-21-8-7-19-13-20(9-11-39(19,4)22(21)10-12-40(23,26)5)53-38-35(56-37-32(48)30(46)28(44)18(3)52-37)33(49)34(25(15-41)54-38)55-36-31(47)29(45)27(43)17(2)51-36/h7,17-18,20-38,41,43-49H,8-15H2,1-6H3/t17-,18-,20-,21+,22-,23-,24-,25+,26-,27-,28-,29+,30+,31+,32+,33-,34+,35+,36-,37-,38+,39-,40-/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]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](CO)O4)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](C(=O)C)[C@@H](OC)C[C@@]21[H])[H]

References

Reference
The Dioscorea genus: a review of bioactive steroid saponins
Marc Sautour, Anne-Claire Mitaine-Offer and Marie-Aleth Lacaille-Dubois
J Nat Med (2007) 61:91-101

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 56
Rings 7
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 749.40
Topological Polar Surface Area 249.73
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 16
logP 4.82
Molar Refractivity 202.33

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Created at
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Updated at
13th Sep 2021