Molecule ID: 44550889

IUPAC Name: (1S,4R,7S,8aR)-4-[(E,4S)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid

Description: The molecule is an eremophilane sesquiterpenoid with anti-HIV-1 activity. It is isolated from Xylaria sp. MF6254. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is a carboxylic ester, an enone, a cyclic ketone, an eremophilane sesquiterpenoid, an enal and a dioxo monocarboxylic acid.

SMILES: C=C(C=O)[C@@H]1C[C@@]2(C)C(=CC1=O)[C@H](OC(=O)/C(C)=C/[C@@H](C)CCCC)CC[C@@H]2C(=O)O

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

InChI: InChI=1S/C25H34O6/c1-6-7-8-15(2)11-16(3)24(30)31-22-10-9-19(23(28)29)25(5)13-18(17(4)14-26)21(27)12-20(22)25/h11-12,14-15,18-19,22H,4,6-10,13H2,1-3,5H3,(H,28,29)/b16-11+/t15-,18-,19+,22+,25+/m0/s1

Molecular Properties:
- Polar Surface Area: 97.7 Ų
- LogP: 4.2