Molecule ID: 25171947

IUPAC Name: (3aS,5aR,6R,9R,9aS,9bS)-6,9-dihydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one

Description: The molecule is a sesquiterpene lactone that is the 1beta-hydroxy derivative of arbusculin A. Isolated from Saussurea lappa, it exhibits inhibitory activity against melanogenesis. It has a role as a metabolite and a melanin synthesis inhibitor. It is a sesquiterpene lactone, a diol and an organic heterotricyclic compound. It derives from an arbusculin A.

SMILES: C=C1C(=O)O[C@@H]2[C@@H]3[C@@](C)(CC[C@@H]12)[C@H](O)CC[C@@]3(C)O

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

InChI: InChI=1S/C15H22O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h9-12,16,18H,1,4-7H2,2-3H3/t9-,10+,11-,12+,14-,15+/m0/s1

Molecular Properties:
- Polar Surface Area: 66.8 Ų
- LogP: 1.4