Molecule ID: 474521

IUPAC Name: (1R,3S,4R,8R,10R,14S)-10,14-dimethyl-5-methylidene-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

Description: The molecule is a sesquiterpene lactone that is the 5alpha-epoxy derivative of alantolactone. Isolated from the root extracts of Inula helenium, it exhibits antimycobacterial activity. It has a role as a metabolite and an antimycobacterial drug. It is a naphthofuran, a sesquiterpene lactone and an epoxide. It derives from an alantolactone.

SMILES: C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)[C@@]34O[C@H]4[C@H]12

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

InChI: InChI=1S/C15H20O3/c1-8-5-4-6-14(3)7-10-11(9(2)13(16)17-10)12-15(8,14)18-12/h8,10-12H,2,4-7H2,1,3H3/t8-,10+,11+,12-,14+,15-/m0/s1

Molecular Properties:
- Polar Surface Area: 38.8 Ų
- LogP: 2.8