Molecule ID: 442127

IUPAC Name: (3S)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one

Description: The molecule is an organic heterotricyclic compound that is 7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-2-one substituted by a beta-hydroxy group at position 7 and two methyl groups at position 8. It is isolated from the roots of Angelica gigas and has been found to possess significant inhibitory activity against acetylcholinesterase enzyme (EC 3.1.1.7). It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an antineoplastic agent, an analgesic and a metabolite. It is an organic heterotricyclic compound, a delta-lactone, a secondary alcohol and a cyclic ether.

SMILES: CC1(C)Oc2cc3oc(=O)ccc3cc2C[C@@H]1O

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

InChI: InChI=1S/C14H14O4/c1-14(2)12(15)6-9-5-8-3-4-13(16)17-10(8)7-11(9)18-14/h3-5,7,12,15H,6H2,1-2H3/t12-/m0/s1

Molecular Properties:
- Polar Surface Area: 55.8 Ų
- LogP: 1.9