Molecule ID: 49831709

IUPAC Name: 4-[(E,3S)-3-hydroxy-7-(4-hydroxyphenyl)hept-6-enyl]benzene-1,2-diol

Description: The molecule is a diarylheptanoid that is (6E)-6-hepten-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a secondary alcohol and a member of catechols.

SMILES: Oc1ccc(/C=C/CC[C@H](O)CCc2ccc(O)c(O)c2)cc1

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

InChI: InChI=1S/C19H22O4/c20-16(11-7-15-8-12-18(22)19(23)13-15)4-2-1-3-14-5-9-17(21)10-6-14/h1,3,5-6,8-10,12-13,16,20-23H,2,4,7,11H2/b3-1+/t16-/m0/s1

Molecular Properties:
- Polar Surface Area: 80.9 Ų
- LogP: 3.8