Structure Database (LMSD)
Common Name
Cytochalasin J2
Systematic Name
Synonyms
3D model of Cytochalasin J2
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
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
String Representations
InChiKey (Click to copy)
CZABEFNJKKLRKT-ZCTQIHNESA-N
InChi (Click to copy)
InChI=1S/C28H35NO3/c1-17-9-8-12-22-26(31)20(4)19(3)25-23(16-21-10-6-5-7-11-21)29-27(32)28(22,25)24(30)14-13-18(2)15-17/h5-8,10-15,17,19,22-26,30-31H,4,9,16H2,1-3H3,(H,29,32)/b12-8+,14-13+,18-15-/t17-,19+,22-,23-,24+,25-,26+,28+/m0/s1
SMILES (Click to copy)
[C@@H]1(C)C(=C)[C@@H](O)[C@]2([H])C=CC[C@H](C)C=C(C)C=C[C@@H](O)[C@@]32C(=O)N[C@@H](CC2C=CC=CC=2)[C@]13[H]
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
4
Aromatic Rings
1
Rotatable Bonds
2
Van der Waals Molecular Volume
448.87
Topological Polar Surface Area
69.56
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
4.83
Molar Refractivity
129.16
Admin
Created at
28th Jul 2020
Updated at
2nd Apr 2024