Structure Database (LMSD)
Common Name
Cycloarta-23-ene-3beta,25-diol
Systematic Name
9β,19-cyclo-lanost-23Z-en-3β,25-diol
Synonyms
LM ID
LMST01100030
Formula
Exact Mass
Calculate m/z
442.38108
Sum Composition
Status
Active
3D model of Cycloarta-23-ene-3beta,25-diol
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
Euphorbia spinidens
(#1333951)
Magnoliopsida
(#3398)
Cycloarta-23-ene-3beta,25-diol a pentacyclic steroid from Euphorbia spinidens, as COX inhibitor with molecular docking, and in vivo study of its analgesic and anti-inflammatory activities in male swiss mice and wistar rats.,
Prostaglandins Other Lipid Mediat, 2020
Prostaglandins Other Lipid Mediat, 2020
Pubmed ID:
32634574
String Representations
InChiKey (Click to copy)
JSPGKOBNHWTKNT-GGXSAIRCSA-N
InChi (Click to copy)
InChI=1S/C30H50O2/c1-20(9-8-14-25(2,3)32)21-12-15-28(7)23-11-10-22-26(4,5)24(31)13-16-29(22)19-30(23,29)18-17-27(21,28)6/h8,14,20-24,31-32H,9-13,15-19H2,1-7H3/b14-8-/t20-,21-,22+,23+,24+,27-,28+,29-,30+/m1/s1
SMILES (Click to copy)
C1C[C@@]23C[C@]42CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3([H])[C@]2(C)CC[C@]([H])([C@@](C)([H])C/C=C\C(O)(C)C)[C@@]12C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
5
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
480.70
Topological Polar Surface Area
40.46
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
2
logP
7.71
Molar Refractivity
133.13
Admin
Created at
21st Oct 2020
Updated at
17th Nov 2022