Structure Database (LMSD)
Common Name
Pentalinonside
Systematic Name
14,16-14,21-15,20-triepoxy-14,15-secopregnan-5-en-3-ol 3-O-β-d-diginopyranoside
Synonyms
LM ID
LMST01010403
Formula
Exact Mass
Calculate m/z
490.293055
Sum Composition
Status
Active
3D model of Pentalinonside
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
Pentalinon andrieuxii
(#1936448)
Magnoliopsida
(#3398)
Sterols with antileishmanial activity isolated from the roots of Pentalinon andrieuxii.,
Phytochemistry, 2012
Phytochemistry, 2012
Pubmed ID:
22840389
String Representations
InChiKey (Click to copy)
GIBDEJWEHLGSCL-XDPVSEIFSA-N
InChi (Click to copy)
InChI=1S/C28H42O7/c1-15-25(29)20(30-4)12-23(33-15)34-17-7-9-26(2)16(11-17)5-6-19-18(26)8-10-27(3)24-21-14-32-28(19,27)35-22(24)13-31-21/h5,15,17-25,29H,6-14H2,1-4H3/t15-,17+,18+,19-,20-,21-,22-,23+,24+,25+,26+,27-,28-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]5([H])[C@H]6CO[C@]4([C@]3([H])CC=C2C[C@@H](O[C@H]2C[C@@H](OC)[C@@H](O)[C@@H](C)O2)C1)O[C@]5([H])CO6
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
35
Rings
7
Aromatic Rings
0
Rotatable Bonds
3
Van der Waals Molecular Volume
465.33
Topological Polar Surface Area
83.89
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
7
logP
6.44
Molar Refractivity
131.47
Admin
Created at
27th Jul 2020
Updated at
25th Oct 2021