Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000578

Phytochemical name: Betonicine

Synonymous chemical names:
betonicine, (-)-betonicine, achillein, achilleine

External chemical identifiers:
CID:CID_164642, ChEBI:CHEBI:85533, FDASRS:FBA654632Q, SureChEMBL:SCHEMBL893616

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Chemical structure information

SMILES:
O[C@@H]1C[C@H]([N+](C1)(C)C)C(=O)[O-]

InChI:
InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1

InChIKey:
MUNWAHDYFVYIKH-RITPCOANSA-N

DeepSMILES:
O[C@@H]C[C@H][N+]C5)C)C))C=O)[O-]

Functional groups:
CO, C[N+](C)(C)C, CC(=O)[O-]

Link to spectral information:
MSBNK-Keio_Univ-KO002507, MSBNK-Keio_Univ-KO002508, MSBNK-Keio_Univ-KO002509, MSBNK-Keio_Univ-KO002510, MSBNK-Keio_Univ-KO002511

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC[NH2+]C1

Scaffold Graph/Node level:
C1CCNC1

Scaffold Graph level:
C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Amino acids, peptides, and analogues

NP-Likeness score: 1.738

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Chemical structure download