Dehydroevodiamine
PubChem CID: 9817839
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| Compound Synonyms | Dehydroevodiamine, 67909-49-3, 14-Methyl-5-oxo-7,8-dihydro-5H-indolo[2',3':3,4]pyrido[2,1-b]quinazolin-14-ium-13-ide, 14-Methyl-5-oxo-7,8-dihydro-5H-indolo[2',3':3,4]-pyrido[2,1-b]quinazolin-14-ium-13-ide, Evodiamine, dehydro-, 8NT3HW64V9, GLXC-14697, HMS3885I06, HY-N2106, AKOS016010126, CCG-267480, FD74260, AC-34607, BS-17904, DA-62746, Indolo[2',3':3,4]pyrido[2,1-b]quinazolinium, 5,7,8,13-tetrahydro-14-methyl-5-oxo-, inner salt, 1ST169616, CS-0018627, O10369, 14-Methyl-8,14-dihydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one, 21-methyl-3,13,21-triazapentacyclo[11.8.0.0(2),(1)?.0?,?.0(1)?,(2)?]henicosa-1,3,5,7,9,15,17,19-octaen-14-one, 64837-01-0 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2C1CCC1C3CCCCC3CC12 |
| Deep Smiles | CNcccccc6C=O)NC%10=CN=cc=C5CC9)))cccc6 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Diazanaphthalenes |
| Scaffold Graph Node Level | OC1C2CCCCC2NC2C3NC4CCCCC4C3CCN12 |
| Classyfire Subclass | Benzodiazines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 753.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,15,17,19-octaen-14-one |
| Class | Diazanaphthalenes |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.1 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Benzodiazines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H15N3O |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2NC2=C3N=c4ccccc4=C3CCN12 |
| Inchi Key | VXHNSVKJHXSKKM-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | Dehydroevodiamine chloride, dehydroevodiamine |
| Esol Class | Soluble |
| Functional Groups | CC(N=c)=C1N(C)ccC(=O)N1C |
| Compound Name | Dehydroevodiamine |
| Kingdom | Organic compounds |
| Exact Mass | 301.122 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 301.122 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 301.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H15N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9H,10-11H2,1H3 |
| Smiles | CN1C2=CC=CC=C2C(=O)N3C1=C4C(=C5C=CC=CC5=N4)CC3 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Quinazolines |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Agrimonia Pilosa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17962731 - 2. Outgoing r'ship
FOUND_INto/from Euodia Glabrifolia (Plant) Rel Props:Reference:ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Evodia Meliifolia (Plant) Rel Props:Reference:ISBN:9788172362300 - 4. Outgoing r'ship
FOUND_INto/from Tetradium Ruticarpum (Plant) Rel Props:Reference:ISBN:9788185042145