Molecule ID: 51041753

IUPAC Name: [(6R,7R)-7-hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-6-yl] 2,4-dihydroxy-6-methylbenzoate

Description: The molecule is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy and methyl group at position 7, an oxo group at position 8, a prop-1-en-1-yl group at position 3 and a (2,4-dihydroxy-6-methylbenzoyl)oxy group at position 6.Isolated from Penicillium commune, it exhibits antibacterial and antineoplastic activities. It has a role as an antineoplastic agent, an antibacterial agent and a Penicillium metabolite. It is an azaphilone, a benzoate ester, a member of resorcinols, a tertiary alcohol, a member of isochromenes and a tertiary alpha-hydroxy ketone. It derives from an o-orsellinic acid.

SMILES: C/C=C/C1=CC2=C(CO1)C(=O)[C@](C)(O)[C@H](OC(=O)c1c(C)cc(O)cc1O)C2

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

InChI: InChI=1S/C21H22O7/c1-4-5-14-7-12-8-17(21(3,26)19(24)15(12)10-27-14)28-20(25)18-11(2)6-13(22)9-16(18)23/h4-7,9,17,22-23,26H,8,10H2,1-3H3/b5-4+/t17-,21-/m1/s1

Molecular Properties:
- Polar Surface Area: 113.0 Ų
- LogP: 2.6