Onitin
PubChem CID: 3085044
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| Compound Synonyms | Onitin, 53823-02-2, 4-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3H-inden-1-one, DTXSID20202105, 4-Hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3-Dihydro-1H-inden-1-one, 1H-Inden-1-one, 2,3-dihydro-4-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-, 2,3-Dihydro-4-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1H-inden-1-one, 2,2,5,7-Tetramethyl-4-hydroxy-6-(2-hydroxyethyl)indanone, CHEMBL261243, SCHEMBL16489156, DTXCID80124596, CHEBI:196151, DCA82302, HY-N3136, AKOS022663882, FS-9991, DA-56448, CS-0023338, 4-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethylindanone, B0005-123296 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC12 |
| Np Classifier Class | Illudalane sesquiterpenoids |
| Deep Smiles | OCCccC)cccc6C))O))CCC5=O))C)C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Indanes |
| Scaffold Graph Node Level | OC1CCC2CCCCC12 |
| Classyfire Subclass | Indanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 337.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P56817 |
| Iupac Name | 4-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3H-inden-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O3 |
| Scaffold Graph Node Bond Level | O=C1CCc2ccccc21 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IWRJCMQFEMXOML-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.063 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.31 |
| Synonyms | 4-hydroxy-6-(2-hydroxy-ethyl)-2,2,5,7-tetramethyl-indanone, onitin |
| Esol Class | Soluble |
| Functional Groups | CO, cC(C)=O, cO |
| Compound Name | Onitin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| 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 | -3.1007630666666657 |
| Inchi | InChI=1S/C15H20O3/c1-8-10(5-6-16)9(2)13(17)11-7-15(3,4)14(18)12(8)11/h16-17H,5-7H2,1-4H3 |
| Smiles | CC1=C(C(=C(C2=C1C(=O)C(C2)(C)C)O)C)CCO |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Buddleja Davidii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Caragana Jubata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cibotium Barometz (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Commelina Communis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Equisetum Arvense (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 6. Outgoing r'ship
FOUND_INto/from Onychium Siliculosum (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042138 - 7. Outgoing r'ship
FOUND_INto/from Peperomia Tetraphylla (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Rhaphidophora Decursiva (Plant) Rel Props:Source_db:npass_chem_all