Nobilonine
PubChem CID: 5320179
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| Compound Synonyms | Nobilonine, CHEBI:229183, 5-[(dimethylamino)methyl]-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC1C1CCCC1C2C |
| Np Classifier Class | Picrotoxane sesquiterpenoids, Terpenoid alkaloids |
| Deep Smiles | CNCCCCCC5C)C=O)COC=O)C7C5CC)C))))))))))))))C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1OC2CC1C1CCCC1C2O |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 473.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[(dimethylamino)methyl]-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H27NO3 |
| Scaffold Graph Node Bond Level | O=C1OC2CC1C1CCCC1C2=O |
| Prediction Swissadme | 1.0 |
| Inchi Key | MAEQVSBPCIMMJF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8823529411764706 |
| Logs | -2.15 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.093 |
| Synonyms | nobilonine |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CN(C)C, COC(C)=O |
| Compound Name | Nobilonine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 293.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 293.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 293.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.1306234000000006 |
| Inchi | InChI=1S/C17H27NO3/c1-9(2)12-13-11-7-6-10(8-18(4)5)17(11,3)15(19)14(12)21-16(13)20/h9-14H,6-8H2,1-5H3 |
| Smiles | CC(C)C1C2C3CCC(C3(C(=O)C1OC2=O)C)CN(C)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids, Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dendrobium Nobile (Plant) Rel Props:Source_db:cmaup_ingredients