Summary
IMPPAT Phytochemical identifier: IMPHY001052
Phytochemical name: Narcotoline
Synonymous chemical names:(-)-narcotoline, narcotoline
External chemical identifiers:CID:442330, ChEBI:7482, FDASRS:M5V1K1QE3F, SureChEMBL:SCHEMBL309428
Chemical structure information
SMILES:
COc1c(OC)ccc2c1C(=O)O[C@@H]2[C@@H]1N(C)CCc2c1c(O)c1c(c2)OCO1InChI:
InChI=1S/C21H21NO7/c1-22-7-6-10-8-13-20(28-9-27-13)17(23)14(10)16(22)18-11-4-5-12(25-2)19(26-3)15(11)21(24)29-18/h4-5,8,16,18,23H,6-7,9H2,1-3H3/t16-,18+/m1/s1InChIKey:
LMGZCSKYOKDBES-AEFFLSMTSA-NDeepSMILES:
COccOC))cccc6C=O)O[C@@H]5[C@@H]NC)CCcc6cO)ccc6)OCO5Functional groups:
CN(C)C, c1cOCO1, cC(=O)OC, cO, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1OC(C2NCCc3cc4c(cc32)OCO4)c2ccccc21Scaffold Graph/Node level:
OC1OC(C2NCCC3CC4OCOC4CC32)C2CCCCC12Scaffold Graph level:
CC1CC(C2CCCC3CC4CCCC4CC32)C2CCCCC12
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Phthalide isoquinolines
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tyrosine alkaloids
NP Classifier Class: Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids
NP-Likeness score: 1.599
Chemical structure download
