Molecule ID: 57391090

IUPAC Name: methyl (1R,2S,5S,7R,10S,11S,13R,15S)-7,15-dihydroxy-2,6,6,10,13,15-hexamethyl-17-methylidene-14,16-dioxotetracyclo[11.3.1.02,11.05,10]heptadecane-1-carboxylate

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 carbopolycyclic compound, a cyclic terpene ketone, a meroterpenoid, a diol, a methyl ester, a beta-diketone and a tertiary alpha-hydroxy ketone.

SMILES: C=C1[C@@]2(C)C[C@H]3[C@]4(C)CC[C@@H](O)C(C)(C)[C@H]4CC[C@]3(C)[C@]1(C(=O)OC)C(=O)[C@@](C)(O)C2=O

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

InChI: InChI=1S/C26H38O6/c1-14-23(5)13-16-22(4)11-10-17(27)21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h15-17,27,31H,1,9-13H2,2-8H3/t15-,16+,17-,22-,23-,24+,25+,26+/m1/s1

Molecular Properties:
- Polar Surface Area: 101.0 Ų
- LogP: 3.9