(+)-(S)-ar-Turmerone
PubChem CID: 160512
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| Compound Synonyms | ar-Turmerone, 532-65-0, (+)-(S)-ar-turmerone, (+)-ar-Turmerone, (6S)-2-methyl-6-(4-methylphenyl)hept-2-en-4-one, CHEBI:70159, 2-Hepten-4-one, 2-methyl-6-(4-methylphenyl)-, (6S)-, CHEMBL1668333, 1944T899NO, 2-Hepten-4-one, 2-methyl-6-(4-methylphenyl)-, (S)-, MFCD09031381, Turmerone, AR-, ar-(+)-Turmerone, UNII-1944T899NO, (+)-Turmerone, ar-Turmerone (Standard), AR-TURMERONE [MI], SCHEMBL376916, (6S)-2-Methyl-6-(4-methylphenyl)-2-hepten-4-one, HY-N6703R, DTXSID60201258, HY-N6703, BDBM50335905, MSK001598, (S)-ar-Turmerone, analytical standard, AKOS015965498, AC-20332, BT162701, DA-61230, CS-0069722, E80186, Q27138500, 664-010-2, ar-Turmerone(+)-ar-Turmerone, (6S)-2-methyl-6-(4-methylphenyl)hept-2-en-4-one, (S)-ar-Turmerone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Bisabolane sesquiterpenoids |
| Deep Smiles | CC=CC=O)C[C@@H]cccccc6))C)))))C)))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Description | Ar-turmerone, also known as aromatic-turmerone, is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Ar-turmerone is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Ar-turmerone can be found in turmeric, which makes ar-turmerone a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 253.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P22303, P40763 |
| Iupac Name | (6S)-2-methyl-6-(4-methylphenyl)hept-2-en-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT204, NPT38 |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H20O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NAAJVHHFAXWBOK-ZDUSSCGKSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4 |
| Logs | -4.436 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.644 |
| Synonyms | 2-Methyl-6-(4-methylphenyl)-2-hepten-4-one, 9CI, ar-Turmerone, Dehydroturmerone, ar- turmerone, ar-tumerone, ar-turmerone |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C=C(C)C |
| Compound Name | (+)-(S)-ar-Turmerone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 216.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 216.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.7021087999999995 |
| Inchi | InChI=1S/C15H20O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-9,13H,10H2,1-4H3/t13-/m0/s1 |
| Smiles | CC1=CC=C(C=C1)[C@@H](C)CC(=O)C=C(C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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