Summary

IMPPAT Phytochemical identifier: IMPHY001253

Phytochemical name: Benzoylecgonine

Synonymous chemical names:
benzoylacgonine, benzoylecgonine

External chemical identifiers:
CID:448223, ChEMBL:CHEMBL1231248, ChEBI:41001, ZINC:ZINC000002572652, FDASRS:5353I8I6YS, SureChEMBL:SCHEMBL116803

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Chemical structure information

SMILES:
CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c1ccccc1)C(=O)O

InChI:
InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1

InChIKey:
GVGYEFKIHJTNQZ-RFQIPJPRSA-N

DeepSMILES:
CN[C@H]CC[C@@H]5[C@H][C@H]C7)OC=O)cccccc6)))))))))C=O)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC2CCC(C1)N2)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CC2CCC(C1)N2)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2CCC(C2)C1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Tropane alkaloids

NP-Likeness score: 0.918

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Chemical structure download