Molecule ID: 138453914

IUPAC Name: (4R,4aR,6R,7R,7aS)-4,7-dimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one

Description: The molecule is a terpene glycoside that is beta-D-glucopyranose in which the hydrogen of the hydroxy group at position 1R is replaced by a (4R,4aR,6R,7R,7aS)-4,7-dimethyl-1-oxooctahydrocyclopenta[c]pyran-6-yl group. It is a plant metabolite isolated from Nepeta cataria. It has a role as a plant metabolite. It is a terpene glycoside, an iridoid monoterpenoid, a beta-D-glucoside and an organic heterobicyclic compound.

SMILES: C[C@@H]1[C@H]2C(=O)OC[C@H](C)[C@H]2C[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

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

InChI: InChI=1S/C16H26O8/c1-6-5-22-15(21)11-7(2)9(3-8(6)11)23-16-14(20)13(19)12(18)10(4-17)24-16/h6-14,16-20H,3-5H2,1-2H3/t6-,7-,8+,9+,10+,11+,12+,13-,14+,16+/m0/s1

Molecular Properties:
- Polar Surface Area: 126.0 Ų
- LogP: -0.4