Structure Database (LMSD)
Common Name
Cytochalasin J
Systematic Name
Synonyms
3D model of Cytochalasin J
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
UKQNIEMKORIOQM-RPSWBRMKSA-N
InChi (Click to copy)
InChI=1S/C28H37NO4/c1-17-9-8-12-21-25(31)19(3)18(2)24-22(15-20-10-6-5-7-11-20)29-26(32)28(21,24)23(30)13-14-27(4,33)16-17/h5-8,10-14,17-18,21-25,30-31,33H,3,9,15-16H2,1-2,4H3,(H,29,32)/b12-8+,14-13+/t17-,18+,21-,22-,23+,24-,25+,27-,28+/m0/s1
SMILES (Click to copy)
C[C@H]1C/C=C/[C@H]2[C@@H](C(=C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)N=C([C@@]23[C@@H](/C=C/[C@@](C)(C1)O)O)O)O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Phomopsis sp.
(#1715245)
Sordariomycetes
(#147550)
Cytochalasins from an Australian Marine Sediment-Derived Phomopsis sp. (CMB-M0042F): Acid-Mediated Intramolecular Cycloadditions Enhance Chemical Diversity.,
J Org Chem, 2017
J Org Chem, 2017
Pubmed ID:
28831797
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
4
Aromatic Rings
1
Rotatable Bonds
2
Van der Waals Molecular Volume
460.30
Topological Polar Surface Area
89.79
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
4.31
Molar Refractivity
131.16
Admin
Created at
28th Jul 2020
Updated at
2nd Apr 2024