Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002559

Phytochemical name: Palmatine

Synonymous chemical names:
gindarinine, Palmatine, palmitine, berbericinine, palmatine

External chemical identifiers:
CID:CID_19009, ChEMBL:CHEMBL206106, ChEBI:CHEBI:16096, ZINC:ZINC000000608233, FDASRS:G50C034217, SureChEMBL:SCHEMBL562120, MolPort-002-507-435

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Chemical structure information

SMILES:
COc1cc2CC[n+]3c(-c2cc1OC)cc1c(c3)c(OC)c(cc1)OC

InChI:
InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1

InChIKey:
QUCQEUCGKKTEBI-UHFFFAOYSA-N

DeepSMILES:
COcccCC[n+]c-c6cc%10OC)))))cccc6)cOC))ccc6))OC

Functional groups:
cOC, c[n+](c)C

Link to spectral information:
MSBNK-RIKEN_NPDepo-CB000101, MSBNK-Keio_Univ-KO009212, MSBNK-Keio_Univ-KO009211, MSBNK-Keio_Univ-KO009210, MSBNK-Keio_Univ-KO003813, MSBNK-Keio_Univ-KO003816, MSBNK-Keio_Univ-KO003815, MSBNK-Keio_Univ-KO003814, MSBNK-Univ_Toyama-TY000051, MSBNK-Keio_Univ-KO003817

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC[n+]1cc3ccccc3cc1-2

Scaffold Graph/Node level:
C1CCC2CN3CCC4CCCCC4C3CC2C1

Scaffold Graph level:
C1CCC2CC3C(CCC4CCCCC43)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Protoberberine alkaloids and derivatives

NP-Likeness score: 1.139

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Chemical structure download