Structure Database (LMSD)
Common Name
Pfaffiaglycoside D
Systematic Name
25-O-(β-D-glucopyranosyl)-2β,3β,14α,20R,23R,25-hexahydroxy-24-ethyl-5β-cholest-7-en-6-one
Synonyms
LM ID
LMST01040299
Formula
Exact Mass
Calculate m/z
670.39283
Sum Composition
Status
Curated
3D model of Pfaffiaglycoside D
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Pfaffia glomerata
(#221785)
Magnoliopsida
(#3398)
Brazilian natural medicines. IV. New noroleanane-type triterpene and ecdysterone-type sterol glycosides and melanogenesis inhibitors from the roots of Pfaffia glomerata.,
Chem Pharm Bull (Tokyo), 2010
Chem Pharm Bull (Tokyo), 2010
Pubmed ID:
20460798
String Representations
InChiKey (Click to copy)
QGMWKXLDVRNNNW-YDUWQNJUSA-N
InChi (Click to copy)
InChI=1S/C35H58O12/c1-7-17(31(2,3)47-30-29(43)28(42)27(41)24(16-36)46-30)12-26(40)34(6,44)25-9-11-35(45)19-13-21(37)20-14-22(38)23(39)15-32(20,4)18(19)8-10-33(25,35)5/h13,17-18,20,22-30,36,38-45H,7-12,14-16H2,1-6H3/t17?,18-,20-,22+,23-,24+,25-,26+,27+,28-,29+,30-,32+,33+,34+,35+/m0/s1
SMILES (Click to copy)
C12=CC([C@]3([H])C[C@@H](O)[C@@H](O)C[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2(O)CC[C@]1([H])[C@](O)(C)[C@H](O)CC(CC)C(O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)(C)C)=O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
47
Rings
5
Aromatic Rings
Rotatable Bonds
9
Van der Waals Molecular Volume
652.46
Topological Polar Surface Area
219.67
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
12
logP
3.75
Molar Refractivity
174.52
Admin
Created at
9th Jan 2024
Updated at
9th Jan 2024