Molecule ID: 10007022

IUPAC Name: [(2R,3S,4S,5R,6R)-6-[[(3R,3aS,4R,5S,6aS)-3-(hydroxymethyl)-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Description: The molecule is a iridoid monoterpenoid isolated from the aerial parts of Verbena litoralis and shown to possess stimulating effects on nerve growth factor. It has a role as a metabolite and a nerve growth factor stimulator. It is an iridoid monoterpenoid, a monoterpene glycoside, a cinnamate ester, a gamma-lactone and a beta-D-glucoside. It derives from a trans-caffeic acid.

SMILES: C[C@H]1C[C@@H]2OC(=O)[C@@H](CO)[C@@H]2[C@@H]1CO[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O

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

InChI: InChI=1S/C25H32O12/c1-11-6-17-20(13(8-26)24(33)36-17)14(11)9-35-25-23(32)22(31)21(30)18(37-25)10-34-19(29)5-3-12-2-4-15(27)16(28)7-12/h2-5,7,11,13-14,17-18,20-23,25-28,30-32H,6,8-10H2,1H3/b5-3+/t11-,13-,14+,17-,18+,20+,21+,22-,23+,25+/m0/s1

Molecular Properties:
- Polar Surface Area: 192.0 Ų
- LogP: 0.3