Molecule ID: 52951054

IUPAC Name: 5,7-dihydroxy-2-[(2S)-7-hydroxy-2-(2-hydroxy-6-methylhept-5-en-2-yl)-2,3-dihydro-1-benzofuran-4-yl]-3-methoxychromen-4-one

Description: The molecule is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7 and 4', a methoxy group at position 3 and a 6-hydroxy-2-methylhept-2-en-6-yl substituted tetrahydrofuran ring across positions 5' and 6'. It has been isolated from Morus nigra. It has a role as a plant metabolite. It is a trihydroxyflavone, a monomethoxyflavone and an extended flavonoid.

SMILES: COc1c(-c2ccc(O)c3c2C[C@@H](C(C)(O)CCC=C(C)C)O3)oc2cc(O)cc(O)c2c1=O

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

InChI: InChI=1S/C26H28O8/c1-13(2)6-5-9-26(3,31)20-12-16-15(7-8-17(28)23(16)34-20)24-25(32-4)22(30)21-18(29)10-14(27)11-19(21)33-24/h6-8,10-11,20,27-29,31H,5,9,12H2,1-4H3/t20-,26?/m0/s1

Molecular Properties:
- Polar Surface Area: 126.0 Ų
- LogP: 4.8