Structure Database (LMSD)
Common Name
Methyl protogracillin
Systematic Name
3-O-(Glcb1-3(Rhaa1-2)Glcb)-26-O-(Glcb)-22-methoxy-(25R)-furost-5-ene-3β,26-diol
Synonyms
- 3-O-(beta-D-glucopyranosyl-(1-3)-(alpha-L-rhamnopyranosyl-(1-2))-beta-D-glucopyranosyl)-26-O-(beta-D-glucopyranosyl)-22-methoxy-(25R)-furost-5-ene-3beta,26-diol
3D model of Methyl protogracillin
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
LOSNTJHBTWBJCC-QTGARSGCSA-N
InChi (Click to copy)
InChI=1S/C52H86O23/c1-21(20-67-46-41(63)39(61)35(57)30(17-53)70-46)9-14-52(66-6)22(2)33-29(75-52)16-28-26-8-7-24-15-25(10-12-50(24,4)27(26)11-13-51(28,33)5)69-49-45(74-47-42(64)38(60)34(56)23(3)68-47)44(37(59)32(19-55)72-49)73-48-43(65)40(62)36(58)31(18-54)71-48/h7,21-23,25-49,53-65H,8-20H2,1-6H3/t21-,22+,23+,25+,26-,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-/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]3[C@@H]([C@](CC[C@@H](C)CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)(OC)O[C@H]3C[C@@]21[H])C)[H]
References
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
J Nat Med, 2007
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
75
Rings
9
Aromatic Rings
0
Rotatable Bonds
16
Van der Waals Molecular Volume
996.45
Topological Polar Surface Area
365.64
Hydrogen Bond Donors
13
Hydrogen Bond Acceptors
23
logP
5.37
Molar Refractivity
268.70
Admin
Created at
-
Updated at
13th Sep 2021