Molecule ID: 44178664

IUPAC Name: [1-[(1S,2S)-2-[(S)-acetyloxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-1-oxopropan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

Description: The molecule is a pyranone that is a carboxylic ester of trans-4-coumaric acid. It is isolated from the whole plant of Hyptis brevipes and has been found to exhibit cytotoxicity against HT-29 cancer cells. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a member of phenols, a member of cyclopropanes, a cinnamate ester and a member of 2-pyranones. It derives from a trans-4-coumaric acid.

SMILES: CC(=O)O[C@@H]([C@H]1C[C@@H]1C(=O)C(C)OC(=O)/C=C/c1ccc(O)cc1)[C@H]1CC=CC(=O)O1

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

InChI: InChI=1S/C23H24O8/c1-13(29-21(27)11-8-15-6-9-16(25)10-7-15)22(28)17-12-18(17)23(30-14(2)24)19-4-3-5-20(26)31-19/h3,5-11,13,17-19,23,25H,4,12H2,1-2H3/b11-8+/t13?,17-,18-,19+,23-/m0/s1

Molecular Properties:
- Polar Surface Area: 116.0 Ų
- LogP: 2.8