Molecule ID: 44559858

IUPAC Name: 5-hydroxy-8-(2-methoxypropan-2-yl)-6-[(2S)-2-methylbutanoyl]-4-phenylfuro[2,3-h]chromen-2-one

Description: The molecule is a furanocoumarin that is 2H-furo[2,3-h]chromen-2-one substituted by a hydroxy group at position 5, 2-methoxypropan-2-yl group at position 8, a 2-methylbutanoyl group at position 6 and a phenyl group at position 4. Isolated from the bark of Ochrocarpos punctatus, it exhibits cytotoxicity against the A2780 ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a furanocoumarin and a member of phenols.

SMILES: CC[C@H](C)C(=O)c1c(O)c2c(-c3ccccc3)cc(=O)oc2c2cc(C(C)(C)OC)oc12

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

InChI: InChI=1S/C26H26O6/c1-6-14(2)22(28)21-23(29)20-16(15-10-8-7-9-11-15)13-19(27)32-24(20)17-12-18(31-25(17)21)26(3,4)30-5/h7-14,29H,6H2,1-5H3/t14-/m0/s1

Molecular Properties:
- Polar Surface Area: 86.0 Ų
- LogP: 5.0