Structure Database (LMSD)

Common Name
Pseudoprotogracillin
Systematic Name
3-O-(Glcb1-3(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)-[beta-D-glucopyranosyl(1-3)]-beta-D-glucopyranoside
LM ID
LMST01070007
Status
Active
Exact Mass
Calculate m/z
1046.52978
Formula


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
JNZLXJWNXMGDGS-CRPAHPMISA-N
InChi (Click to copy)
InChI=1S/C51H82O22/c1-20(19-65-46-41(62)39(60)35(56)30(16-52)69-46)6-9-28-21(2)33-29(68-28)15-27-25-8-7-23-14-24(10-12-50(23,4)26(25)11-13-51(27,33)5)67-49-45(73-47-42(63)38(59)34(55)22(3)66-47)44(37(58)32(18-54)71-49)72-48-43(64)40(61)36(57)31(17-53)70-48/h7,20,22,24-27,29-49,52-64H,6,8-19H2,1-5H3/t20-,22+,24+,25-,26+,27+,29+,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]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)[C@H](O)[C@@H](CO)O4)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H]3C(=C(CC[C@H](CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C)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 futschauensis (#374971)
Magnoliopsida (#3398)
The Dioscorea genus: a review of bioactive steroid saponins,
J Nat Med, 2007

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 73
Rings 9
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 967.72
Topological Polar Surface Area 356.41
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 22
logP 5.38
Molar Refractivity 261.99

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Created at
-
Updated at
13th Sep 2021