Summary
IMPPAT Phytochemical identifier: IMPHY002449
Phytochemical name: Vomicine
Synonymous chemical names:vomicine
External chemical identifiers:CID:101595, ChEMBL:CHEMBL2164625, ChEBI:10019, ZINC:ZINC000004097975, FDASRS:4R9445MB8M, SureChEMBL:SCHEMBL3371643, MolPort-046-153-736
Chemical structure information
SMILES:
CN1CC[C@@]23C(=O)C[C@H]4C(=CCO[C@@H]5[C@H]4[C@@H]2N(c2c3cccc2O)C(=O)C5)C1InChI:
InChI=1S/C22H24N2O4/c1-23-7-6-22-14-3-2-4-15(25)20(14)24-18(27)10-16-19(21(22)24)13(9-17(22)26)12(11-23)5-8-28-16/h2-5,13,16,19,21,25H,6-11H2,1H3/t13-,16-,19-,21-,22+/m0/s1InChIKey:
ZMTYENXGROJCEA-LNKPQSDASA-NDeepSMILES:
CNCC[C@@]C=O)C[C@H]C=CCO[C@@H][C@H]7[C@@H]%11Ncc%14cccc6O)))))))C=O)C6)))))))))C9Functional groups:
CC(C)=O, CC=C(C)C, CN(C)C, COC, cN(C)C(C)=O, cO
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1CC2OCC=C3CNCCC45C(=O)CC3C2C4N1c1ccccc15Scaffold Graph/Node level:
OC1CC2OCCC3CNCCC45C(O)CC3C2C4N1C1CCCCC15Scaffold Graph level:
CC1CC2CCCC3CCCCC45C(C)CC3C2C4C1C1CCCCC15
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Organoheterocyclic compoundsClassyFire Class: Indoles and derivatives
ClassyFire Subclass: Carbazoles
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tryptophan alkaloids
NP Classifier Class: Aspidosperma-Iboga hybrid type (Vinca alkaloids), Strychnos type
NP-Likeness score: 2.618
Chemical structure download
