Molecule ID: 70680263

IUPAC Name: (4aS,8aS)-3,5,8a-trimethyl-4,4a,7,8-tetrahydrobenzo[f][1]benzofuran-9-one

Description: The molecule is a sesquiterpenoid that is 4,4a,7,8,8a,9-hexahydronaphtho[2,3-b]furan substituted by methyl groups at positions 3, 5 and 8a and an oxo group at position 9 (the 4aS,8aS stereoisomer). It is isolated from the methanol extract of the whole plant of Chloranthus japonicus and acts as a chitin synthase inhibitor. CJ-01 also shows antifungal activity against various human and phytophathogenic fungi. It has a role as a metabolite, an EC 2.4.1.16 (chitin synthase) inhibitor and an antifungal agent. It is a sesquiterpenoid, an enone, a cyclic ether, an organic heterotricyclic compound, an aromatic ketone and a cyclic terpene ketone.

SMILES: CC1=CCC[C@]2(C)C(=O)c3occ(C)c3C[C@@H]12

SELFIES: [C][C][=C][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][Branch1][C][C][C][=Ring1][=Branch1][C][C@@H1][Ring1][S][Ring1][N]

InChI: InChI=1S/C15H18O2/c1-9-5-4-6-15(3)12(9)7-11-10(2)8-17-13(11)14(15)16/h5,8,12H,4,6-7H2,1-3H3/t12-,15-/m0/s1

Molecular Properties:
- Polar Surface Area: 30.2 Ų
- LogP: 3.0