Summary
IMPPAT Phytochemical identifier: IMPHY001322
Phytochemical name: 19-Hydroxytabersonine
Synonymous chemical names:19-hydroxytabersonine, 20-hydroxytabersonine
External chemical identifiers:CID:443325, ChEBI:797
Chemical structure information
SMILES:
COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@](C1)(C=CCN2CC4)C(O)C)cccc3InChI:
InChI=1S/C21H24N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-8,13,19,22,24H,9-12H2,1-2H3/t13?,19-,20-,21-/m0/s1InChIKey:
XDGRXQNYJMQLPU-VFZBCNBRSA-NDeepSMILES:
COC=O)C=CNcc[C@]5[C@@H][C@]C9)C=CCN6CC9))))))CO)C)))))cccc6Functional groups:
CC=CC, CN(C)C, CO, cNC(C)=C(C)C(=O)OC
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: 2.339
Chemical structure download