IMPPAT Phytochemical information:
Protoemetine
Summary
IMPPAT Phytochemical identifier: IMPHY001312
Phytochemical name: Protoemetine
Synonymous chemical names:protoemetine
External chemical identifiers:CID:443421, ChEBI:8589, ZINC:ZINC000004102225
Chemical structure information
SMILES:
O=CC[C@H]1C[C@@H]2N(C[C@@H]1CC)CCc1c2cc(OC)c(c1)OCInChI:
InChI=1S/C19H27NO3/c1-4-13-12-20-7-5-15-10-18(22-2)19(23-3)11-16(15)17(20)9-14(13)6-8-21/h8,10-11,13-14,17H,4-7,9,12H2,1-3H3/t13-,14-,17-/m0/s1InChIKey:
BBVFHYCHEWCGBH-ZQIUZPCESA-NDeepSMILES:
O=CC[C@H]C[C@@H]NC[C@@H]6CC))))CCcc6ccOC))cc6)OCFunctional groups:
CC=O, CN(C)C, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCN1CCCCC21Scaffold Graph/Node level:
C1CCC2C(C1)CCN1CCCCC21Scaffold Graph level:
C1CCC2C(C1)CCC1CCCCC12
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Organoheterocyclic compoundsClassyFire Class: Quinolizidines
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tyrosine alkaloids
NP Classifier Class: Isoquinoline alkaloids
NP-Likeness score: 1.388
Chemical structure download