Summary

IMPPAT Phytochemical identifier: IMPHY001252

Phytochemical name: Bufotenine

Synonymous chemical names:
bufotenin, bufotenine

External chemical identifiers:
CID:10257, ChEMBL:CHEMBL416526, ChEBI:3210, ZINC:ZINC000000001070, FDASRS:0A31347TZK, SureChEMBL:SCHEMBL518028

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Chemical structure information

SMILES:
CN(CCc1c[nH]c2c1cc(O)cc2)C

InChI:
InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3

InChIKey:
VTTONGPRPXSUTJ-UHFFFAOYSA-N

DeepSMILES:
CNCCcc[nH]cc5ccO)cc6)))))))))))C

Functional groups:
CN(C)C, cO, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2[nH]ccc2c1

Scaffold Graph/Node level:
C1CCC2NCCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Tryptamines and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Simple indole alkaloids

NP-Likeness score: 0.194

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Chemical structure download