Summary

IMPPAT Phytochemical identifier: IMPHY001326

Phytochemical name: 16-Methoxytabersonine

Synonymous chemical names:
11-methoxytabersonine, 16-methoxytabersonine

External chemical identifiers:
CID:443356, ChEMBL:CHEMBL1165751, ChEBI:769, ZINC:ZINC000053313751, MolPort-039-052-527

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Chemical structure information

SMILES:
COc1ccc2c(c1)NC1=C(C[C@]3([C@H]4[C@@]21CCN4CC=C3)CC)C(=O)OC

InChI:
InChI=1S/C22H26N2O3/c1-4-21-8-5-10-24-11-9-22(20(21)24)16-7-6-14(26-2)12-17(16)23-18(22)15(13-21)19(25)27-3/h5-8,12,20,23H,4,9-11,13H2,1-3H3/t20-,21-,22-/m0/s1

InChIKey:
AEXBRBWRPNGGEZ-FKBYEOEOSA-N

DeepSMILES:
COcccccc6)NC=CC[C@][C@H][C@@]96CCN5CC=C9))))))))CC))))C=O)OC

Functional groups:
CC=CC, CN(C)C, cNC(C)=C(C)C(=O)OC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC=C3Nc4ccccc4C34CCN(C1)C24

Scaffold Graph/Node level:
C1CCC2C(C1)NC1CCC3CCCN4CCC12C34

Scaffold Graph level:
C1CCC2C(C1)CC1CCC3CCCC4CCC12C34

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Plumeran-type alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma type

NP-Likeness score: 2.338

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Chemical structure download