Molecule ID: 10694005

IUPAC Name: (1R,4Z,6R,7S,8S,10E,12S,15S,16S,17S)-6,7-dihydroxy-8,10,14,15-tetramethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione

Description: The molecule is a cytochalasin isolated from a fungus Phoma sp. that has been shown to possess potent inhibitory activity against HT-29 colonic adenocarcinoma cells. It has a role as an antineoplastic agent and a fungal metabolite. It is a macrolide antibiotic, an organic heterotricyclic compound and a cytochalasin.

SMILES: CC1=C[C@@H]2/C=C(\C)C[C@H](C)[C@H](O)[C@H](O)/C=C\C(=O)O[C@]23C(O)=N[C@@H](CC(C)C)[C@@H]3[C@@H]1C

SELFIES: [C][C][=C][C@@H1][/C][=C][Branch1][C][\C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][/C][=C][\C][=Branch1][C][=O][O][C@][Ring1][P][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C@@H1][Ring1][#Branch2][C@@H1][Ring2][Ring1][=N][C]

InChI: InChI=1S/C25H37NO5/c1-13(2)9-19-22-17(6)15(4)12-18-11-14(3)10-16(5)23(29)20(27)7-8-21(28)31-25(18,22)24(30)26-19/h7-8,11-13,16-20,22-23,27,29H,9-10H2,1-6H3,(H,26,30)/b8-7-,14-11+/t16-,17+,18-,19-,20+,22-,23-,25+/m0/s1

Molecular Properties:
- Polar Surface Area: 95.9 Ų
- LogP: 2.9