Summary

IMPPAT Phytochemical identifier: IMPHY012298

Phytochemical name: Allocryptopine

Synonymous chemical names:
allocryptopine, alpha-allocryptopine, thalictrimine

External chemical identifiers:
CID:98570, ChEMBL:CHEMBL520043, ChEBI:17390, ZINC:ZINC000019204597, FDASRS:EK27J8ROYB, SureChEMBL:SCHEMBL673252, MolPort-047-118-152

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Chemical structure information

SMILES:
COc1c(OC)ccc2c1CN(C)CCc1c(C(=O)C2)cc2c(c1)OCO2

InChI:
InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3

InChIKey:
HYBRYAPKQCZIAE-UHFFFAOYSA-N

DeepSMILES:
COccOC))cccc6CNC)CCccC=O)C%10))cccc6)OCO5

Functional groups:
CN(C)C, c1cOCO1, cC(C)=O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1Cc2ccccc2CNCCc2cc3c(cc21)OCO3

Scaffold Graph/Node level:
OC1CC2CCCCC2CNCCC2CC3OCOC3CC12

Scaffold Graph level:
CC1CC2CCCCC2CCCCC2CC3CCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Protopine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Protopine alkaloids

NP-Likeness score: 0.763

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Chemical structure download