Summary

IMPPAT Phytochemical identifier: IMPHY012523

Phytochemical name: Caranine

Synonymous chemical names:
caranine

External chemical identifiers:
CID:441589, ChEMBL:CHEMBL575125, ChEBI:3383, ZINC:ZINC000004097642, SureChEMBL:SCHEMBL21578195

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Chemical structure information

SMILES:
O[C@@H]1CC=C2[C@@H]3[C@@H]1c1cc4OCOc4cc1CN3CC2

InChI:
InChI=1S/C16H17NO3/c18-12-2-1-9-3-4-17-7-10-5-13-14(20-8-19-13)6-11(10)15(12)16(9)17/h1,5-6,12,15-16,18H,2-4,7-8H2/t12-,15-,16-/m1/s1

InChIKey:
XKYSLILSDJBMCU-DAXOMENPSA-N

DeepSMILES:
O[C@@H]CC=C[C@@H][C@@H]6cccOCOc5cc9CN%13CC%16

Functional groups:
CC=C(C)C, CN(C)C, CO, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCN3Cc4cc5c(cc4C(CC1)C23)OCO5

Scaffold Graph/Node level:
C1CC2CCN3CC4CC5OCOC5CC4C(C1)C23

Scaffold Graph level:
C1CC2CC3CC4CCC5CCCC(C3CC2C1)C54

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Amaryllidaceae alkaloids

ClassyFire Subclass: Lycorine-type amaryllidaceae alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids, Tyrosine alkaloids

NP Classifier Class: Amarylidaceae alkaloids, Indolizidine alkaloids

NP-Likeness score: 2.316

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Chemical structure download