Dehydroevidiamine
PubChem CID: 156372
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| Compound Synonyms | Dehydroevidiamine, Evodiamine, derivative of, CHEMBL81923, Dehydroevodiamine HCl, BDBM50131047, AKOS040750459, S3816, AK-693/21141027, 14-Methyl-5-oxo-5,7,8,13-tetrahydro-indolo[2'',3'':3,4]pyrido[2,1-b]quinazolin-14-ium |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 39.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2C1CCC1C3CCCCC3CC12 |
| Np Classifier Class | Corynanthe type, Carboline alkaloids |
| Deep Smiles | C[n+]cccccc6c=O)nc%10-c[nH]ccc5CC9)))cccc6 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | OC1C2CCCCC2NC2C3NC4CCCCC4C3CCN12 |
| Classyfire Subclass | Pyridoindoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 557.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P04798, P05177, Q16678, P43140, P08908 |
| Iupac Name | 21-methyl-3,13-diaza-21-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT1603, NPT208, NPT1604, NPT92 |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H16N3O+ |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2[nH+]c2n1CCc1c-2[nH]c2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VXHNSVKJHXSKKM-UHFFFAOYSA-O |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1578947368421052 |
| Logs | -5.39 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.264 |
| Synonyms | dehydroevodiamine hydrochloride |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, c[n+](c)C, c[nH]c, cn(c)C |
| Compound Name | Dehydroevidiamine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.129 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 302.129 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 302.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.18600035652174 |
| 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/p+1 |
| Smiles | C[N+]1=C2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3 |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Evodia Rutaecarpa (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Tetradium Ruticarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all