Molecule ID: 57401571

IUPAC Name: 3-[(1R,2S,6S,7S,9R,11S)-11-hydroxy-1-methoxycarbonyl-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxo-5-prop-1-en-2-yl-6-tricyclo[7.3.1.02,7]tridec-4-enyl]propanoic acid

Description: The molecule is a meroterpenoid found in Penicillium rubrum and has been shown to exhibit inhibitory activity against caspase-1. It has a role as a cysteine protease inhibitor and a Penicillium metabolite. It is a cyclic terpene ketone, a meroterpenoid, a carbotricyclic compound, a tertiary alcohol, a methyl ester, a beta-diketone, a dicarboxylic acid monoester and a tertiary alpha-hydroxy ketone.

SMILES: C=C(C)C1=CC[C@@]2(C)[C@@H](C[C@]3(C)C(=C)[C@@]2(C(=O)OC)C(=O)[C@@](C)(O)C3=O)[C@]1(C)CCC(=O)O

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

InChI: InChI=1S/C26H34O7/c1-14(2)16-9-12-24(6)17(22(16,4)11-10-18(27)28)13-23(5)15(3)26(24,21(31)33-8)20(30)25(7,32)19(23)29/h9,17,32H,1,3,10-13H2,2,4-8H3,(H,27,28)/t17-,22+,23+,24-,25-,26-/m0/s1

Molecular Properties:
- Polar Surface Area: 118.0 Ų
- LogP: 3.3