Molecule ID: 109374149

IUPAC Name: methyl (2S,4aS,4bR,10aR,10bR,12aS)-6,10b-dihydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-4a,9,10,11-tetrahydronaphtho[1,2-h]isochromene-2-carboxylate

Description: The molecule is a tetracyclic meroterpenoid that is isolated from Aspergillus terreus. It has a role as a toxin and an Aspergillus metabolite. It is a meroterpenoid, an organic heterotetracyclic compound, a terpene lactone, a cyclic terpene ketone, a methyl ester, an enone, an enol and a sesterterpenoid.

SMILES: C=C1C[C@@]2(O)[C@]3(C)CCC(=O)C(C)(C)C3=C(O)C(=O)[C@]2(C)[C@H]2C(=O)O[C@](C)(C(=O)OC)C(=O)[C@]12C

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

InChI: InChI=1S/C26H32O9/c1-12-11-26(33)22(4)10-9-13(27)21(2,3)15(22)14(28)17(29)24(26,6)16-18(30)35-25(7,20(32)34-8)19(31)23(12,16)5/h16,28,33H,1,9-11H2,2-8H3/t16-,22+,23+,24-,25-,26+/m0/s1

Molecular Properties:
- Polar Surface Area: 144.0 Ų
- LogP: 1.2