Summary
SMILES: COc1cc(/C=C/C(=O)OC[C@H]2CCCN3[C@@H]2CCCC3)ccc1OInChI: InChI=1S/C20H27NO4/c1-24-19-13-15(7-9-18(19)22)8-10-20(23)25-14-16-5-4-12-21-11-3-2-6-17(16)21/h7-10,13,16-17,22H,2-6,11-12,14H2,1H3/b10-8+/t16-,17-/m1/s1InChIKey: PWEDVDRRTZZEER-WVDJOFFCSA-N
DeepSMILES: COccc/C=C/C=O)OC[C@H]CCCN[C@@H]6CCCC6)))))))))))))))ccc6O
Scaffold Graph/Node/Bond level: O=C(C=Cc1ccccc1)OCC1CCCN2CCCCC12
Scaffold Graph/Node level: OC(CCC1CCCCC1)OCC1CCCN2CCCCC12
Scaffold Graph level: CC(CCC1CCCCC1)CCC1CCCC2CCCCC21
Functional groups: CN(C)C; c/C=C/C(=O)OC; cO; cOC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire Class: Cinnamic acids and derivatives
ClassyFire Subclass: Hydroxycinnamic acids and derivatives
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Lysine alkaloids
NP Classifier Class: Quinolizidine alkaloids
Synonymous chemical names:(+)-trans-4'-hydroxy-3'-methoxy-cinnamoyl epilupinine
External chemical identifiers:CID:643006; ZINC:ZINC000032302903
Chemical structure download