Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009214

Phytochemical name: Methylecgonine

Synonymous chemical names:
methylecgonine

External chemical identifiers:
CID:CID_251884, ChEMBL:CHEMBL305331, SureChEMBL:SCHEMBL329030, MolPort-046-153-873

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Chemical structure information

SMILES:
COC(=O)C1C(O)CC2N(C1CC2)C

InChI:
InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3

InChIKey:
QIQNNBXHAYSQRY-UHFFFAOYSA-N

DeepSMILES:
COC=O)CCO)CCNC6CC5)))C

Functional groups:
COC(C)=O, CO, CN(C)C

Link to spectral information:
MSBNK-Eawag-EQ361902, MSBNK-Eawag-EQ361909, MSBNK-Eawag-EQ361908, MSBNK-Eawag-EQ361907, MSBNK-Eawag-EQ361905, MSBNK-Eawag-EQ361904, MSBNK-Eawag-EQ361903, MSBNK-Eawag-EQ361901, MSBNK-Eawag-EQ361906, MSBNK-Eawag-EQ01153007, MSBNK-Eawag-EQ01153006, MSBNK-Eawag-EQ01153005, MSBNK-Eawag-EQ01153004, MSBNK-Eawag-EQ01153003, MSBNK-Eawag-EQ01153002, MSBNK-Eawag-EQ01153001, MSBNK-Eawag-EQ01153008

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CCC(C1)N2

Scaffold Graph/Node level:
C1CC2CCC(C1)N2

Scaffold Graph level:
C1CC2CCC(C1)C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Tropane alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Tropane alkaloids

NP-Likeness score: 1.377

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Chemical structure download