Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003545

Phytochemical name: Cryptopine

Synonymous chemical names:
Cryptopine, cryptocavine, cryptopine

External chemical identifiers:
CID:CID_72616, ChEMBL:CHEMBL1339015, ZINC:ZINC000019632726, FDASRS:MW13X5YK4A, SureChEMBL:SCHEMBL178039, MolPort-001-742-769

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Chemical structure information

SMILES:
COc1cc2C(=O)Cc3ccc4c(c3CN(CCc2cc1OC)C)OCO4

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

InChIKey:
XPOJSWHIKCNLEQ-UHFFFAOYSA-N

DeepSMILES:
COcccC=O)Ccccccc6CNCCc%14cc%18OC)))))))C))))OCO5

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

Link to spectral information:
MSBNK-Washington_State_Univ-BML81000, MSBNK-RIKEN_NPDepo-CB000005, MSBNK-RIKEN_NPDepo-NGA01045, MSBNK-RIKEN_NPDepo-NGA01046, MSBNK-RIKEN_NPDepo-NGA01047, MSBNK-RIKEN_NPDepo-NGA01048, MSBNK-Washington_State_Univ-BML00782, MSBNK-Washington_State_Univ-BML00793, MSBNK-Washington_State_Univ-BML00804, MSBNK-Washington_State_Univ-BML81002

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1Cc2ccc3c(c2CNCCc2ccccc21)OCO3

Scaffold Graph/Node level:
OC1CC2CCC3OCOC3C2CNCCC2CCCCC12

Scaffold Graph level:
CC1CC2CCC3CCCC3C2CCCCC2CCCCC12

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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: Protopine alkaloids

NP-Likeness score: 0.757

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Chemical structure download