Structure Database (LMSD)

Common Name
Pseudoprotodioscin
Systematic Name
3-O-(Rhaa1-4(Rhaa1-2)Glcb)-26-O-(Glcb)-(25R)-furosta-5,20(22)-dien-3β,26-diol
Synonyms
  • 26-O-beta-D-glucopyranosyl-3beta,26-dihydroxy-25(R)-furosta-5,20(22)-dien-3-O-alpha-L-rhamnopyranosyl(1-2)-[alpha-L-rhamnopyranosyl(1-4)]-beta-D-glucopyranoside
LM ID
LMST01070009
Status
Active
Exact Mass
Calculate m/z
1030.534865
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)
MDCUMTGKKLOMCW-XNVNDPJESA-N
InChi (Click to copy)
InChI=1S/C51H82O21/c1-20(19-64-46-40(60)39(59)36(56)31(17-52)69-46)7-10-29-21(2)33-30(68-29)16-28-26-9-8-24-15-25(11-13-50(24,5)27(26)12-14-51(28,33)6)67-49-45(72-48-42(62)38(58)35(55)23(4)66-48)43(63)44(32(18-53)70-49)71-47-41(61)37(57)34(54)22(3)65-47/h8,20,22-23,25-28,30-49,52-63H,7,9-19H2,1-6H3/t20-,22+,23+,25+,26-,27+,28+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40-,41-,42-,43+,44-,45-,46-,47+,48+,49-,50+,51+/m1/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]3C(=C(CC[C@@H](C)CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)O[C@H]3C[C@@]21[H])C)[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 cayenensis (#29710)
Magnoliopsida (#3398)
The Dioscorea genus: a review of bioactive steroid saponins,
J Nat Med, 2007

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 72
Rings 9
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 958.93
Topological Polar Surface Area 336.18
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 21
logP 6.12
Molar Refractivity 260.08

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Created at
-
Updated at
13th Sep 2021