Summary
SMILES: COc1ccc2c(c1)N[C@@H]1[C@@]32CCN2[C@H]3[C@@](C[C@]1(O)C(=O)OC)(CC)C=CC2InChI: InChI=1S/C22H28N2O4/c1-4-20-8-5-10-24-11-9-21(18(20)24)15-7-6-14(27-2)12-16(15)23-17(21)22(26,13-20)19(25)28-3/h5-8,12,17-18,23,26H,4,9-11,13H2,1-3H3/t17-,18+,20+,21+,22-/m1/s1InChIKey: MLIQIRKAHMVCDD-MMGCJVFTSA-N
DeepSMILES: COcccccc6)N[C@@H][C@]5CCN[C@H]5[C@@]C[C@]9O)C=O)OC)))))CC))C=CC6
Scaffold Graph/Node/Bond level: C1=CC2CCC3Nc4ccccc4C34CCN(C1)C24
Scaffold Graph/Node level: C1CCC2C(C1)NC1CCC3CCCN4CCC12C34
Scaffold Graph level: C1CCC2C(C1)CC1CCC3CCCC4CCC12C34
Functional groups: CC=CC; CN(C)C; CO; COC(C)=O; cNC; cOC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Plumeran-type alkaloids
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tryptophan alkaloids
NP Classifier Class: Aspidosperma type
Synonymous chemical names:16-methoxy-2,3-dihydro-3-hydroxytabersonine
External chemical identifiers:CID:440391; ChEBI:18430; ZINC:ZINC000004096464
Chemical structure download