Summary

IMPPAT Phytochemical identifier: IMPHY003147

Phytochemical name: 12-Chlorotabersonine

Synonymous chemical names:
15-chlorotabersonine

External chemical identifiers:
CID:25109982

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Chemical structure information

SMILES:
COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)C=CCN2CC4)cc(cc3)Cl

InChI:
InChI=1S/C21H23ClN2O2/c1-3-20-7-4-9-24-10-8-21(19(20)24)15-11-13(22)5-6-16(15)23-17(21)14(12-20)18(25)26-2/h4-7,11,19,23H,3,8-10,12H2,1-2H3/t19-,20-,21-/m0/s1

InChIKey:
QMJJGRGLYVTKPN-ACRUOGEOSA-N

DeepSMILES:
COC=O)C=CNcc[C@]5[C@@H][C@@]C9)CC))C=CCN6CC9)))))))))cccc6))Cl

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

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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: 2.062

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Chemical structure download