Molecule ID: 11730903

IUPAC Name: (8S)-8-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-3,5-dihydroxy-2,2-dimethyl-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one

Description: The molecule is a hydroxyflavanone with a pyranochromane skeleton that is 3,4,7,8-tetrahydro-2H,6H-pyrano[3,2-g]chromen-6-one substituted by geminal methyl groups at position 2, hydroxy groups at positions 3 and 5 and a phenyl group at position 8 which in turn is substituted by a geranyl group at position 2 and hydroxy groups at positions 3 and 4. Isolated from Macaranga tanarius, it exhibits alleopathic effect. It has a role as an allelochemical and a plant metabolite. It is a hydroxyflavanone, a pyranochromane and an extended flavonoid.

SMILES: CC(C)=CCC/C(C)=C/Cc1c([C@@H]2CC(=O)c3c(cc4c(c3O)CC(O)C(C)(C)O4)O2)ccc(O)c1O

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

InChI: InChI=1S/C30H36O7/c1-16(2)7-6-8-17(3)9-10-19-18(11-12-21(31)28(19)34)23-14-22(32)27-25(36-23)15-24-20(29(27)35)13-26(33)30(4,5)37-24/h7,9,11-12,15,23,26,31,33-35H,6,8,10,13-14H2,1-5H3/b17-9+/t23-,26?/m0/s1

Molecular Properties:
- Polar Surface Area: 116.0 Ų
- LogP: 6.2