Summary

IMPPAT Phytochemical identifier: IMPHY004788

Phytochemical name: Isolobinine

Synonymous chemical names:
isolobinine

External chemical identifiers:
CID:442643, ChEBI:6023

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Chemical structure information

SMILES:
CCC(C[C@H]1C=CC[C@H](N1C)CC(=O)c1ccccc1)O

InChI:
InChI=1S/C18H25NO2/c1-3-17(20)12-15-10-7-11-16(19(15)2)13-18(21)14-8-5-4-6-9-14/h4-10,15-17,20H,3,11-13H2,1-2H3/t15-,16+,17?/m1/s1

InChIKey:
SEUNPTJHBYYPOX-GARXDOFDSA-N

DeepSMILES:
CCCC[C@H]C=CC[C@H]N6C))CC=O)cccccc6))))))))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CC1CC=CCN1)c1ccccc1

Scaffold Graph/Node level:
OC(CC1CCCCN1)C1CCCCC1

Scaffold Graph level:
CC(CC1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Piperidine alkaloids

NP-Likeness score: 0.98

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Chemical structure download