Cytisine, N-formyl-
PubChem CID: 589870
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| Compound Synonyms | Cytisine, N-formyl-, CHEMBL1433686, DCA00706, NCGC00017402-02, NCGC00142626-01, 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbaldehyde |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2C3CCCC(C3)CC12 |
| Np Classifier Class | Pyridine alkaloids, Quinolizidine alkaloids |
| Deep Smiles | O=CNCCCCC6)cnC6)c=O)ccc6 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Lupin alkaloids |
| Scaffold Graph Node Level | OC1CCCC2C3CNCC(C3)CN12 |
| Classyfire Subclass | Cytisine and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 400.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q03164, Q99714 |
| Iupac Name | 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbaldehyde |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Target Id | NPT149 |
| Xlogp | 0.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H14N2O2 |
| Scaffold Graph Node Bond Level | O=c1cccc2n1CC1CNCC2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PCYQRXYBKKZUSR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | 0.467 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.662 |
| Synonyms | cytisine n-formyl, cytisine, n-formyl, n-formylcytisine |
| Esol Class | Very soluble |
| Functional Groups | CN(C)C=O, c=O, cn(c)C |
| Compound Name | Cytisine, N-formyl- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 218.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.106 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 218.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.1669872 |
| Inchi | InChI=1S/C12H14N2O2/c15-8-13-5-9-4-10(7-13)11-2-1-3-12(16)14(11)6-9/h1-3,8-10H,4-7H2 |
| Smiles | C1C2CN(CC1C3=CC=CC(=O)N3C2)C=O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids, Nicotinic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Incisa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Sophora Mollis (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Sophora Secundiflora (Plant) Rel Props:Reference:ISBN:9788185042145 - 4. Outgoing r'ship
FOUND_INto/from Thermopsis Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all