Molecule ID: 9863607

IUPAC Name: (1S,2S,5E,9E,12R,17R,20S)-15-hydroxy-5,8,8,12-tetramethyl-13,19-dioxatetracyclo[12.5.1.02,12.017,20]icosa-5,9,14-trien-16-one

Description: The molecule is a sesquiterpenoid based on a humulene skeleton. It is isolated from Sarocladium strictum and has been shown to exhibit inhibitory activity against GABA receptor. It has a role as a metabolite and a GABA antagonist. It is a sesquiterpenoid, an organic heterotetracyclic compound, an enone and a cyclic ether.

SMILES: C/C1=C\CC(C)(C)/C=C/C[C@@]2(C)OC3=C(O)C(=O)[C@H]4CO[C@H]([C@@H]34)[C@@H]2CC1

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

InChI: InChI=1S/C22H30O4/c1-13-6-7-15-19-16-14(12-25-19)17(23)18(24)20(16)26-22(15,4)10-5-9-21(2,3)11-8-13/h5,8-9,14-16,19,24H,6-7,10-12H2,1-4H3/b9-5+,13-8+/t14-,15-,16-,19-,22+/m0/s1

Molecular Properties:
- Polar Surface Area: 55.8 Ų
- LogP: 3.6