Structure Database (LMSD)
Common Name
Clerosterol 3-glucoside
Systematic Name
Poriferasta-5,25-dien-3β-yl-β-D-glucopyranoside
Synonyms
LM ID
LMST01040254
Formula
Exact Mass
Calculate m/z
574.42334
Sum Composition
Status
Active
3D model of Clerosterol 3-glucoside
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)
FKZKAGYCKXYXKP-VPFCYKORSA-N
InChi (Click to copy)
InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,21-22,24-33,36-39H,2,7-9,11-19H2,1,3-6H3/t21-,22+,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1
SMILES (Click to copy)
C1C[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)CC2=CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@]([H])(C)CC[C@H](CC)C(C)=C)[C@@]4(C)CC[C@]3([H])[C@@]12C
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Clerodendrum colebrookianum
(#1262116)
Magnoliopsida
(#3398)
A sterol glycoside from leaves of Clerodendron colebrookianum,
Pytochemistry, 1996
Pytochemistry, 1996
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
41
Rings
5
Aromatic Rings
0
Rotatable Bonds
9
Van der Waals Molecular Volume
599.72
Topological Polar Surface Area
101.45
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
6
logP
7.77
Molar Refractivity
164.39
Admin
Created at
-
Updated at
20th Aug 2020