Summary
IMPPAT Phytochemical identifier: IMPHY011610
Phytochemical name: Roemerine
Synonymous chemical names:(r)-roemerine, remerin, remerine, roemerin, roemerine
External chemical identifiers:CID:119204, ChEMBL:CHEMBL483825, ZINC:ZINC000000306698, SureChEMBL:SCHEMBL17906539
Chemical structure information
SMILES:
CN1CCc2c3[C@H]1Cc1ccccc1-c3c1c(c2)OCO1InChI:
InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3/t14-/m1/s1InChIKey:
JCTYWRARKVGOBK-CQSZACIVSA-NDeepSMILES:
CNCCcc[C@H]6Ccccccc6-c%10ccc%14)OCO5Functional groups:
CN(C)C, c1cOCO1
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4Scaffold Graph/Node level:
C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31Scaffold Graph level:
C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Aporphines
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tyrosine alkaloids
NP Classifier Class: Aporphine alkaloids, Isoquinoline alkaloids
NP-Likeness score: 1.457
Chemical structure download