Molecule ID: 10569999

IUPAC Name: (E)-1-[(1S,3aR,8bS)-1,8-dihydroxy-2,2-dimethyl-3a,8b-dihydro-1H-furo[2,3-b][1]benzofuran-7-yl]-3-phenylprop-2-en-1-one

Description: The molecule is a member of the class of chalcones isolated from Tephrosia purpurea and has been shown to exhibit antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a member of chalcones, a member of phenols, a secondary alcohol, a cyclic ether and an organic heterotricyclic compound.

SMILES: CC1(C)O[C@H]2Oc3ccc(C(=O)/C=C/c4ccccc4)c(O)c3[C@H]2[C@@H]1O

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

InChI: InChI=1S/C21H20O5/c1-21(2)19(24)17-16-15(25-20(17)26-21)11-9-13(18(16)23)14(22)10-8-12-6-4-3-5-7-12/h3-11,17,19-20,23-24H,1-2H3/b10-8+/t17-,19-,20+/m0/s1

Molecular Properties:
- Polar Surface Area: 76.0 Ų
- LogP: 3.5