Molecule ID: 54679016

IUPAC Name: (3Z,5S)-3-[[(1S,2R,4aS,6R,8aR)-1,6-dimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione

Description: The molecule is a member of the class of tetramic acids that is trichosetin in which the hydrogen attached to the lactam nitrogen has been replaced by a methyl group. It is produced by the filamentous fungus Fusarium heterosporum. It has a role as an antibacterial agent, a quorum sensing inhibitor, a HIV-1 integrase inhibitor and a fungal metabolite. It is an enol, a member of octahydronaphthalenes, a primary alcohol and a member of tetramic acids. It derives from a trichosetin. It is a conjugate acid of an equisetin(1-).

SMILES: C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)/C(O)=C1\C(=O)[C@H](CO)N(C)C1=O

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

InChI: InChI=1S/C22H31NO4/c1-5-6-15-9-8-14-11-13(2)7-10-16(14)22(15,3)20(26)18-19(25)17(12-24)23(4)21(18)27/h5-6,8-9,13-17,24,26H,7,10-12H2,1-4H3/b6-5+,20-18-/t13-,14-,15-,16-,17+,22-/m1/s1

Molecular Properties:
- Polar Surface Area: 77.8 Ų
- LogP: 4.1