Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003547

Phytochemical name: Allocryptopine

Synonymous chemical names:
alpha-allocryptopine, allocryptopine, thalictrimine

External chemical identifiers:
CID:CID_98570, ChEMBL:CHEMBL520043, ChEBI: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:
cOC, CN(C)C, cC(=O)C, c1cOCO1

Link to spectral information:
MSBNK-Keio_Univ-KO008816, MSBNK-Keio_Univ-KO008817, MSBNK-Keio_Univ-KO008818, MSBNK-Keio_Univ-KO008815, MSBNK-RIKEN_NPDepo-NGA00618, MSBNK-RIKEN_NPDepo-NGA00619, MSBNK-RIKEN_NPDepo-NGA00620, MSBNK-RIKEN_NPDepo-NGA00617, MSBNK-Keio_Univ-KO008814, MSBNK-IPB_Halle-PB001449, MSBNK-Keio_Univ-KO008812, MSBNK-Keio_Univ-KO002322, MSBNK-Keio_Univ-KO002321, MSBNK-Keio_Univ-KO002320, MSBNK-Keio_Univ-KO002319, MSBNK-Keio_Univ-KO002318, MSBNK-IPB_Halle-PB001448, MSBNK-Keio_Univ-KO008813

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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