Molecule ID: 70678703

IUPAC Name: 3,9-dihydroxy-11-methoxy-10-[(E)-3-methylbut-1-enyl]-6-prop-1-en-2-yl-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one

Description: The molecule is an extended flavonoid that is 6,7-dihydro-8H-chromeno[3,2-d][1]benzoxepin-8-one substituted by hydroxy groups at positions 3 and 9, a methoxy group at position 11, a (1E)-3-methylbut-1-en-1-yl group at position 10 and a prop-1-en-2-yl at position 6. It is isolated from the woods of Artocarpus elasticus and shows moderate cytotoxicity against murine leukemia P-388 cells. It has a role as a metabolite and an antineoplastic agent. It is an organic heterotetracyclic compound, an extended flavonoid and an aromatic ether.

SMILES: C=C(C)C1Cc2c(oc3cc(OC)c(/C=C/C(C)C)c(O)c3c2=O)-c2ccc(O)cc2O1

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

InChI: InChI=1S/C26H26O6/c1-13(2)6-8-16-20(30-5)12-22-23(24(16)28)25(29)18-11-19(14(3)4)31-21-10-15(27)7-9-17(21)26(18)32-22/h6-10,12-13,19,27-28H,3,11H2,1-2,4-5H3/b8-6+

Molecular Properties:
- Polar Surface Area: 85.2 Ų
- LogP: 6.1