Summary

IMPPAT Phytochemical identifier: IMPHY009313

Phytochemical name: (2R)-4-(1-Methoxyindol-3-yl)-2-methylbutan-1-ol

Synonymous chemical names:
paniculidine b, paniculidines b

External chemical identifiers:
CID:14070748, ZINC:ZINC000014517484, MolPort-035-705-646

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Chemical structure information

SMILES:
OC[C@@H](CCc1cn(c2c1cccc2)OC)C

InChI:
InChI=1S/C14H19NO2/c1-11(10-16)7-8-12-9-15(17-2)14-6-4-3-5-13(12)14/h3-6,9,11,16H,7-8,10H2,1-2H3/t11-/m1/s1

InChIKey:
FGYVMFMFZWJGDY-LLVKDONJSA-N

DeepSMILES:
OC[C@@H]CCccncc5cccc6))))))OC)))))))C

Functional groups:
CO, cn(c)OC

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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: Indoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Simple indole alkaloids

NP-Likeness score: 1.042

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Chemical structure download