Molecule ID: 42642845

IUPAC Name: 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxychromen-4-one

Description: The molecule is a pentahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 5, 7, 3' and 4', a geranyl group at position 2' and a prenyl group at position 5'. Isolated from the leaves of Macaranga sampsonii, it exhibits cytotoxicity against several human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a member of flavonols and a pentahydroxyflavone.

SMILES: CC(C)=CCC/C(C)=C/Cc1c(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc(CC=C(C)C)c(O)c1O

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

InChI: InChI=1S/C30H34O7/c1-16(2)7-6-8-18(5)10-12-21-22(13-19(11-9-17(3)4)26(33)27(21)34)30-29(36)28(35)25-23(32)14-20(31)15-24(25)37-30/h7,9-10,13-15,31-34,36H,6,8,11-12H2,1-5H3/b18-10+

Molecular Properties:
- Polar Surface Area: 127.0 Ų
- LogP: 7.9