Molecule ID: 25058086

IUPAC Name: methyl (1R,12S,19S)-12-ethyl-4-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate

Description: The molecule is an indole alkaloid that is the 14-15-dihydro derivative of jerantinine A. Isolated from Tabernaemontana corymbosa, it exhibits cytotoxicity against human KB cells. It has a role as a metabolite and an antineoplastic agent. It is an alkaloid ester, an indole alkaloid, an aromatic ether, a member of phenols, a methyl ester and an organic heteropentacyclic compound. It derives from a jerantinine A.

SMILES: CC[C@]12CCCN3CC[C@]4(C(=C(C(=O)OC)C1)Nc1cc(OC)c(O)cc14)[C@@H]32

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

InChI: InChI=1S/C22H28N2O4/c1-4-21-6-5-8-24-9-7-22(20(21)24)14-10-16(25)17(27-2)11-15(14)23-18(22)13(12-21)19(26)28-3/h10-11,20,23,25H,4-9,12H2,1-3H3/t20-,21-,22-/m0/s1

Molecular Properties:
- Polar Surface Area: 71.0 Ų
- LogP: 3.1