Summary
IMPPAT Phytochemical identifier: IMPHY004128
Phytochemical name: Rutaecarpine
Synonymous chemical names:rhetine, rutaccarpine, rutaecarpine
External chemical identifiers:CID:65752, ChEMBL:CHEMBL85139, ChEBI:8922, ZINC:ZINC000000898237, FDASRS:8XZV289PRY, SureChEMBL:SCHEMBL288507, MolPort-003-959-449
Chemical structure information
SMILES:
O=c1c2ccccc2nc2-c3c(CCn12)c1c([nH]3)cccc1InChI:
InChI=1S/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H2InChIKey:
ACVGWSKVRYFWRP-UHFFFAOYSA-NDeepSMILES:
O=ccccccc6nc-ccCCn%146)))cc[nH]5)cccc6Functional groups:
c=O, c[nH]c, cn(c)C, cnc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccccc12Scaffold Graph/Node level:
OC1C2CCCCC2NC2C3NC4CCCCC4C3CCN12Scaffold Graph level:
CC1C2CCCCC2CC2C1CCC1C3CCCCC3CC12
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Organoheterocyclic compoundsClassyFire Class: Indoles and derivatives
ClassyFire Subclass: Pyridoindoles
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tryptophan alkaloids, Anthranilic acid alkaloids
NP Classifier Class: Carboline alkaloids, Quinazoline alkaloids
NP-Likeness score: -0.062
Chemical structure download
