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
C30H50O2
Exact Mass
Calculate m/z
442.38108
Sum Composition
ST 30:2;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cycloartanols and derivatives [ST0110]

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
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
101690746

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