Molecule ID: 25112180

IUPAC Name: methyl (1R,12R,16S,22R)-4-hydroxy-5-methoxy-15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-10-carboxylate

Description: The molecule is an indole alkaloid isolated from Tabernaemontana corymbosa, and has been shown to exhibit cytotoxicity against human KB cells. It has a role as a metabolite and an antineoplastic agent. It is an alkaloid ester, an aromatic ether, an indole alkaloid, a member of phenols, a methyl ester and an organic heterohexacyclic compound.

SMILES: COC(=O)C1=C2Nc3cc(OC)c(O)cc3[C@@]23CCN2CC[C@@H]4OCC[C@]4(C1)[C@H]23

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

InChI: InChI=1S/C22H26N2O5/c1-27-16-10-14-13(9-15(16)25)22-4-7-24-6-3-17-21(20(22)24,5-8-29-17)11-12(18(22)23-14)19(26)28-2/h9-10,17,20,23,25H,3-8,11H2,1-2H3/t17-,20-,21+,22-/m0/s1

Molecular Properties:
- Polar Surface Area: 80.3 Ų
- LogP: 1.9