Summary
IMPPAT Phytochemical identifier: IMPHY012489
Phytochemical name: Ehretinine
Synonymous chemical names:ehretinine
External chemical identifiers:CID:336435, ChEMBL:CHEMBL1987381, ZINC:ZINC000005495998, FDASRS:P23Z82Y326
Chemical structure information
SMILES:
COc1ccc(cc1)C(=O)O[C@@H]1CCN2[C@@H]1[C@@H](C)CC2InChI:
InChI=1S/C16H21NO3/c1-11-7-9-17-10-8-14(15(11)17)20-16(18)12-3-5-13(19-2)6-4-12/h3-6,11,14-15H,7-10H2,1-2H3/t11-,14+,15+/m0/s1InChIKey:
PIRUMYPCEYRZQG-NILFDRSVSA-NDeepSMILES:
COcccccc6))C=O)O[C@@H]CCN[C@@H]5[C@@H]C)CC5Functional groups:
CN(C)C, cC(=O)OC, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C(OC1CCN2CCCC12)c1ccccc1Scaffold Graph/Node level:
OC(OC1CCN2CCCC12)C1CCCCC1Scaffold Graph level:
CC(CC1CCC2CCCC21)C1CCCCC1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: BenzenoidsClassyFire Class: Benzene and substituted derivatives
ClassyFire Subclass: Benzoic acids and derivatives
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Lysine alkaloids
NP Classifier Class: Quinolizidine alkaloids
NP-Likeness score: 0.631
Chemical structure download
