Molecule ID: 5281813

IUPAC Name: 1,8,9-trihydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one

Description: The molecule is a member of the class of coumestans that is coumestan with hydroxy substituents as positions 1, 8 and 9 and a methoxy substituent at position 3. It has a role as an antineoplastic agent, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an apoptosis inducer, a hepatoprotective agent and a metabolite. It is a member of coumestans, a delta-lactone, an aromatic ether and a polyphenol. It derives from a coumestan.

SMILES: COc1cc(O)c2c(c1)oc(=O)c1c3cc(O)c(O)cc3oc21

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

InChI: InChI=1S/C16H10O7/c1-21-6-2-10(19)14-12(3-6)23-16(20)13-7-4-8(17)9(18)5-11(7)22-15(13)14/h2-5,17-19H,1H3

Molecular Properties:
- Polar Surface Area: 109.0 Ų
- LogP: 2.4