Summary
IMPPAT Phytochemical identifier: IMPHY012228
Phytochemical name: Palmatine chloride
Synonymous chemical names:palmatine chloride
External chemical identifiers:CID:73442, ChEMBL:CHEMBL274189, FDASRS:ZJ6W8881Z8, SureChEMBL:SCHEMBL754702, MolPort-000-828-015
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-1InChIKey:
RLQYRXCUPVKSAW-UHFFFAOYSA-MDeepSMILES:
COcccCC[n+]c-c6cc%10OC)))))cccc6)cOC))ccc6))OC.[Cl-]Functional groups:
[Cl-], cOC, c[n+](c)C
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC[n+]1cc3ccccc3cc1-2Scaffold Graph/Node level:
C1CCC2CN3CCC4CCCCC4C3CC2C1Scaffold Graph level:
C1CCC2CC3C(CCC4CCCCC43)CC2C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Protoberberine alkaloids and derivatives
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tyrosine alkaloids
NP Classifier Class: Protoberberine alkaloids, Isoquinoline alkaloids
NP-Likeness score: 1.096
Chemical structure download