Summary

IMPPAT Phytochemical identifier: IMPHY012501

Phytochemical name: Crotanecine

Synonymous chemical names:
crotanecine

External chemical identifiers:
CID:394146, ChEBI:3925, MolPort-046-153-863

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Chemical structure information

SMILES:
OCC1=CCN2[C@H]1[C@H](O)[C@@H](C2)O

InChI:
InChI=1S/C8H13NO3/c10-4-5-1-2-9-3-6(11)8(12)7(5)9/h1,6-8,10-12H,2-4H2/t6-,7-,8-/m1/s1

InChIKey:
VMWCRDCGNVMCGJ-BWZBUEFSSA-N

DeepSMILES:
OCC=CCN[C@H]5[C@H]O)[C@@H]C5)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCN2C1

Scaffold Graph/Node level:
C1CC2CCCN2C1

Scaffold Graph level:
C1CC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolizidine alkaloids

NP-Likeness score: 2.365

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Chemical structure download