Molecule ID: 10622584

IUPAC Name: (1R,4Z,6S,8S,10E,12S,15S,16S,17S)-6-hydroxy-8-(hydroxymethyl)-10,14,15-trimethyl-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 cytochalasin, a macrolide antibiotic and an organic heterotricyclic compound.

SMILES: CC1=C[C@@H]2/C=C(\C)C[C@H](CO)C[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][Ring1][C][O][C][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/c1-14(2)8-21-23-17(5)16(4)11-19-10-15(3)9-18(13-27)12-20(28)6-7-22(29)31-25(19,23)24(30)26-21/h6-7,10-11,14,17-21,23,27-28H,8-9,12-13H2,1-5H3,(H,26,30)/b7-6-,15-10+/t17-,18+,19+,20-,21+,23+,25-/m1/s1

Molecular Properties:
- Polar Surface Area: 95.9 Ų
- LogP: 2.7