Structure Database (LMSD)
Common Name
Cathasterone
Systematic Name
6-oxo-campestan-3β,22S-diol
Synonyms
LM ID
LMST01030132
Formula
Exact Mass
Calculate m/z
432.360345
Sum Composition
Status
Active
3D model of Cathasterone
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)
JSVPGVHCEQDJCZ-VGEHDTSWSA-N
InChi (Click to copy)
InChI=1S/C28H48O3/c1-16(2)17(3)13-25(30)18(4)21-7-8-22-20-15-26(31)24-14-19(29)9-11-28(24,6)23(20)10-12-27(21,22)5/h16-25,29-30H,7-15H2,1-6H3/t17-,18+,19+,20+,21-,22+,23+,24-,25+,27-,28-/m1/s1
SMILES (Click to copy)
[C@]12(CC(=O)[C@@]3([H])C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])[C@@H](O)C[C@@H](C)C(C)C)CC[C@@]21[H])[H]
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Catharanthus roseus
(#4058)
Magnoliopsida
(#3398)
Identification of a New Brassinosteroid, Cathasterone, in Cultured Cells of Catharanthus roseus as a Biosynthetic Precursor of Teasterone,
Biosci Biotech Biochem, 1995
Biosci Biotech Biochem, 1995
DOI:
10.1271/bbb.59.1543
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
467.25
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
6.44
Molar Refractivity
126.43
Admin
Created at
-
Updated at
21st Dec 2022