Molecule ID: 17756116

IUPAC Name: methyl 4-(3,7-dimethyl-11-oxo-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),7,9-pentaen-6-yl)butanoate

Description: The molecule is an isoquinoline alkaloid that is pyrano[2,3,4-ij]isoquinolin-8(4H)-one substituted by methyl groups at positions 2 and 5 and a 4-methoxy-4-oxobutyl group at position 4. It is isolated from the leaves of Cassia siamea and exhibits antiplasmodial activity against Plasmodium falciparum. It has a role as an antimalarial and a plant metabolite. It is an isoquinoline alkaloid, a member of isoquinolines, an organic heterotricyclic compound, an enone and a methyl ester.

SMILES: COC(=O)CCCn1c(C)cc2cc(=O)cc3oc(C)cc1c23

SELFIES: [C][O][C][=Branch1][C][=O][C][C][C][N][C][Branch1][C][C][=C][C][=C][C][=Branch1][C][=O][C][=C][O][C][Branch1][C][C][=C][C][Ring1][#C][=C][Ring1][N][Ring1][#Branch1]

InChI: InChI=1S/C18H19NO4/c1-11-7-13-9-14(20)10-16-18(13)15(8-12(2)23-16)19(11)6-4-5-17(21)22-3/h7-10H,4-6H2,1-3H3

Molecular Properties:
- Polar Surface Area: 55.8 Ų
- LogP: 1.4