cytochalasin B   

GtoPdb Ligand ID: 5334

Synonyms: phomin
Comment: Isolated from the fungus Helminthosporium dematioideum.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 2
Topological polar surface area 95.86
Molecular weight 479.27
XLogP 4.14
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC1CCCC(O)C=CC(=O)OC23C(C=CC1)C(O)C(=C)C(C3C(NC2=O)Cc1ccccc1)C
Isomeric SMILES C[C@@H]1CCC[C@@H](O)/C=C/C(=O)O[C@@]23[C@@H](/C=C/C1)[C@H](O)C(=C)[C@H]([C@H]3[C@@H](NC2=O)Cc1ccccc1)C
InChI InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1
InChI Key GBOGMAARMMDZGR-TYHYBEHESA-N
Classification
Compound class Natural product or derivative
Synonyms
phomin
Database Links
CAS Registry No. 14930-96-2 (source: Scifinder)
ChEBI CHEBI:23527
ChEMBL Ligand CHEMBL411729
GtoPdb PubChem SID 178101998
PubChem CID 5311281
RCSB PDB Ligand 5RH
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Wikipedia Cytochalasin_B

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Tocris
Cytochalasin B
Cat. No. 5474