Summary

IMPPAT Phytochemical identifier: IMPHY014142

Phytochemical name: Thesinine

Synonymous chemical names:
thesinine

External chemical identifiers:
CID:6452120

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Chemical structure information

SMILES:
O=C(/C=C/c1ccc(cc1)O)OC[C@@H]1CCN2[C@@H]1CCC2

InChI:
InChI=1S/C17H21NO3/c19-15-6-3-13(4-7-15)5-8-17(20)21-12-14-9-11-18-10-1-2-16(14)18/h3-8,14,16,19H,1-2,9-12H2/b8-5+/t14-,16+/m0/s1

InChIKey:
FQVNMXZPGWLUFZ-BNVCYRGBSA-N

DeepSMILES:
O=C/C=C/cccccc6))O)))))))OC[C@@H]CCN[C@@H]5CCC5

Functional groups:
CN(C)C, c/C=C/C(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCC1CCN2CCCC12

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCC1CCN2CCCC12

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CCC2CCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

ClassyFire Subclass: Hydroxycinnamic acids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Quinolizidine alkaloids

NP-Likeness score: 0.775

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Chemical structure download