Summary

IMPPAT Phytochemical identifier: IMPHY005819

Phytochemical name: 2beta,3alpha-Dihydrotabersonine

Synonymous chemical names:
(2r,3s)-2,3-dihydrotabersonine

External chemical identifiers:
CID:585100

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Chemical structure information

SMILES:
COC(=O)C1CC2(CC)C=CCN3C2C2(C1Nc1c2cccc1)CC3

InChI:
InChI=1S/C21H26N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,14,17,19,22H,3,10-13H2,1-2H3

InChIKey:
KLPWBLUBMBDQRI-UHFFFAOYSA-N

DeepSMILES:
COC=O)CCCCC))C=CCNC6CC%10Ncc5cccc6))))))))CC5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCC3Nc4ccccc4C34CCN(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: 1.921

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Chemical structure download