Structure Database (LMSD)

Common Name
Methylprotodioscin
Systematic Name
3-O-(Rhaa1-4(Rhaa1-2)Glcb)-26-O-(Glcb)-22-methoxy-(25R)-furost-5-ene-3β,26-diol
Synonyms
  • 3-O-(alpha-l-rhamnopyranosyl-(1-2)-(alpha-L-rhamnopyranosyl-(1-4))-beta-D-glucopyranosyl)-26-O-(beta-D-glucopyranosyl)-22-methoxy-(25R)-furost-5-ene-3beta,26-diol
LM ID
LMST01070011
Status
Active
Exact Mass
Calculate m/z
1078.59238
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)
JYDPLBGKMHEKGP-WGXJBTLJSA-N
InChi (Click to copy)
InChI=1S/C53H90O22/c1-9-29-32(75-53(7,66-8)17-12-23(2)22-67-47-41(62)40(61)37(58)33(20-54)71-47)19-31-28-11-10-26-18-27(13-15-51(26,5)30(28)14-16-52(29,31)6)70-50-46(74-49-43(64)39(60)36(57)25(4)69-49)44(65)45(34(21-55)72-50)73-48-42(63)38(59)35(56)24(3)68-48/h10,23-25,27-50,54-65H,9,11-22H2,1-8H3/t23-,24?,25?,27+,28-,29+,30+,31+,32+,33?,34?,35+,36+,37-,38?,39?,40+,41?,42+,43+,44+,45-,46?,47-,48+,49+,50-,51+,52-,53+/m1/s1
SMILES (Click to copy)

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 pseudojaponica (#2654448)
Magnoliopsida (#3398)
The Dioscorea genus: a review of bioactive steroid saponins,
J Nat Med, 2007

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 75
Rings 8
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 1017.32
Topological Polar Surface Area 343.34
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 22
logP 6.90
Molar Refractivity 273.60

Admin

Created at
-
Updated at
-