IMPPAT Phytochemical information:
16-Hydroxytabersonine
Summary
IMPPAT Phytochemical identifier: IMPHY001333
Phytochemical name: 16-Hydroxytabersonine
Synonymous chemical names:16-hydroxytabersonine
External chemical identifiers:CID:443326, ChEMBL:CHEMBL2011510, ChEBI:17699, ZINC:ZINC000056871354, SureChEMBL:SCHEMBL4131340, MolPort-035-705-676
Chemical structure information
SMILES:
COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)C=CCN2CC4)ccc(c3)OInChI:
InChI=1S/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-6-5-13(24)11-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3/t19-,20-,21-/m0/s1InChIKey:
FXUFRJQCBVSCRZ-ACRUOGEOSA-NDeepSMILES:
COC=O)C=CNcc[C@]5[C@@H][C@@]C9)CC))C=CCN6CC9)))))))))cccc6)OFunctional groups:
CC=CC, CN(C)C, cNC(C)=C(C)C(=O)OC, cO
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1=CC2CC=C3Nc4ccccc4C34CCN(C1)C24Scaffold Graph/Node level:
C1CCC2C(C1)NC1CCC3CCCN4CCC12C34Scaffold Graph level:
C1CCC2C(C1)CC1CCC3CCCC4CCC12C34
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Plumeran-type alkaloids
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tryptophan alkaloids
NP Classifier Class: Aspidosperma type
NP-Likeness score: 2.747
Chemical structure download