Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004532

Phytochemical name: Palmatine chloride

Synonymous chemical names:
palmatine chloride

External chemical identifiers:
CID:CID_73442, ChEMBL:CHEMBL274189, FDASRS:ZJ6W8881Z8, SureChEMBL:SCHEMBL754702, MolPort-000-828-015

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Chemical structure information

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

InChI:
InChI=1S/C21H22NO4.ClH/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;1H/q+1;/p-1

InChIKey:
RLQYRXCUPVKSAW-UHFFFAOYSA-M

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

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

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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: 1.096

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Chemical structure download