Molecule ID: 10905721

IUPAC Name: (2S)-2-(1,3-benzodioxol-5-yl)-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-5,7-dimethoxy-2,3-dihydrochromen-4-one

Description: The molecule is an extended flavonoid that is 3',4'-methylenedioxyflavanone substituted by methoxy groups at positions 5 and 7 and a 2-hydroxy-3-methyl-3-butenyl moiety at position 8 (the 2S stereoisomer). Isolated from the stem barks of Pongamia pinnata, it acts as a an inducer of quinone reductase, a phase II enzyme that protects cells against reactive, toxic and potentially carcinogenic species. It has a role as a metabolite and an antineoplastic agent. It is an extended flavonoid, a member of benzodioxoles, a dimethoxyflavanone and a secondary alcohol.

SMILES: C=C(C)[C@@H](O)Cc1c(OC)cc(OC)c2c1O[C@H](c1ccc3c(c1)OCO3)CC2=O

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

InChI: InChI=1S/C23H24O7/c1-12(2)15(24)8-14-19(26-3)10-21(27-4)22-16(25)9-18(30-23(14)22)13-5-6-17-20(7-13)29-11-28-17/h5-7,10,15,18,24H,1,8-9,11H2,2-4H3/t15-,18-/m0/s1

Molecular Properties:
- Polar Surface Area: 83.4 Ų
- LogP: 3.5