Summary

IMPPAT Phytochemical identifier: IMPHY007190

Phytochemical name: Jatrorrhizine

Synonymous chemical names:
jateorrhizine, jatrorhizine, jatrorrhizine

External chemical identifiers:
CID:72323, ChEMBL:CHEMBL251055, ChEBI:6087, ZINC:ZINC000000338122, FDASRS:091S1F8V5Q, SureChEMBL:SCHEMBL564128, MolPort-003-804-059

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Chemical structure information

SMILES:
COc1cc2-c3cc4ccc(c(c4c[n+]3CCc2cc1O)OC)OC

InChI:
InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1

InChIKey:
MXTLAHSTUOXGQF-UHFFFAOYSA-O

DeepSMILES:
COccc-cccccccc6c[n+]%10CCc%14cc%18O)))))))))OC)))OC

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

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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 Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Protoberberine alkaloids, Isoquinoline alkaloids

NP-Likeness score: 1.465

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Chemical structure download