[8]-Paradol
PubChem CID: 213821
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| Compound Synonyms | 1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one, 8-Paradol, [8]-Paradol, 27113-23-1, 3-Dodecanone, 1-(4-hydroxy-3-methoxyphenyl)-, BRN 1991002, 1-(4-Hydroxy-3-methoxyphenyl)-3-dodecanone, DTXSID50181575, 2-08-00-00319 (Beilstein Handbook Reference), (8)-Paradol, 4-Hydroxy-3-methoxyphenethyl nonyl ketone, SCHEMBL4877010, CHEMBL4075383, DTXCID90104066, CHEBI:174936, MFCD00931435 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Catechols with side chains |
| Deep Smiles | CCCCCCCCCC=O)CCcccccc6)OC)))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Phenols |
| Description | Constituent of Amomum melegueta (grains of paradise). [8]-Paradol is found in alcoholic beverages, herbs and spices, and ginger. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 290.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one |
| Prediction Hob | 0.0 |
| Class | Phenols |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.9 |
| Superclass | Benzenoids |
| Subclass | Methoxyphenols |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H30O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TYQRTQZWHUXDLG-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.631578947368421 |
| Logs | -4.513 |
| Rotatable Bond Count | 12.0 |
| State | Solid |
| Logd | 4.24 |
| Synonyms | [8]-Paradol, 1-(4-Hydroxy-3-methoxyphenyl)-3-dodecanone, 3-Dodecanone, 1-(4-hydroxy-3-methoxyphenyl)-, 8-Paradol, 8-paradol |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, cO, cOC |
| Compound Name | [8]-Paradol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 306.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 306.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.419483381818183 |
| Inchi | InChI=1S/C19H30O3/c1-3-4-5-6-7-8-9-10-17(20)13-11-16-12-14-18(21)19(15-16)22-2/h12,14-15,21H,3-11,13H2,1-2H3 |
| Smiles | CCCCCCCCCC(=O)CCC1=CC(=C(C=C1)O)OC |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Paradols |
| Np Classifier Superclass | Aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Aframomum Melegueta (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all