Structure Database (LMSD)

Systematic Name
3-O-(Rhaa1-4Rhaa1-4(Rhaa1-2)Glcb)-26-O-(Glcb)-3β,26-dihydroxy-20,22-seco-25(R)-furost-5-en-20,22-dione
Synonyms
  • 26-O-beta-D-glucopyranosyl-3beta,26-dihydroxy-20,22-seco-25(R)-furost-5-en-20,22-dione-3-O-alpha-L-rhamnopyranosyl-(1-4)-alpha-L-rhamnopyranosyl-(1-4)-[alpha-L-rhamnopyranosyl-(1-2)]-beta-D-glucopyranoside
LM ID
LMST01070003
Status
Active
Exact Mass
Calculate m/z
1208.582605
Formula


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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)
QSKFJIQOEAWAJW-DHOVLBHYSA-N
InChi (Click to copy)
InChI=1S/C57H92O27/c1-21(20-74-51-43(69)41(67)38(64)32(18-58)80-51)8-11-34(61)79-31-17-30-28-10-9-26-16-27(12-14-56(26,6)29(28)13-15-57(30,7)35(31)22(2)60)78-55-50(84-53-45(71)40(66)37(63)24(4)76-53)47(73)49(33(19-59)81-55)83-54-46(72)42(68)48(25(5)77-54)82-52-44(70)39(65)36(62)23(3)75-52/h9,21,23-25,27-33,35-55,58-59,62-73H,8,10-20H2,1-7H3/t21-,23+,24+,25+,27+,28-,29+,30+,31+,32-,33-,35+,36+,37+,38-,39-,40-,41+,42+,43-,44-,45-,46-,47+,48+,49-,50-,51-,52+,53+,54+,55-,56+,57+/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]6[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O6)[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(CC[C@@H](C)CO[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=O)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 (#4672)
Magnoliopsida (#3398)
The Dioscorea genus: a review of bioactive steroid saponins,
J Nat Med, 2007

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 84
Rings 9
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 1112.83
Topological Polar Surface Area 429.24
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 27
logP 5.24
Molar Refractivity 296.85

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Created at
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Updated at
13th Sep 2021