alpha-Turmerone
PubChem CID: 14632996
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | alpha-Turmerone, 82508-15-4, Turmerone, alpha-, 2B9ZC6EB6Y, 2-Methyl-6-(4-methylcyclohexa-2,4-dien-1-yl)hept-2-en-4-one, .alpha.-Turmerone, UNII-2B9ZC6EB6Y, 2-Hepten-4-one, 2-methyl-6-(4-methyl-2,4-cyclohexadien-1-yl)-, (1'R,6S)-2-methyl-6-(4-methylcyclohexa-2,4-dienyl)hept-2-en-4-one, a-Turmerone, I+/--Turmerone, SCHEMBL3092052, XOCANRBEOZQNAQ-UHFFFAOYSA-N, DTXSID601318238, Q67879686, 2-Methyl-6-(4-methyl-2,4-cyclohexadien-1-yl)-2-hepten-4-ene, 9CI |
|---|---|
| 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)CCCCC=CC=C6))C)))))C)))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of turmeric (Curcuma longa). alpha-Turmerone is found in turmeric and herbs and spices. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 340.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-6-(4-methylcyclohexa-2,4-dien-1-yl)hept-2-en-4-one |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | C1=CCCC=C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XOCANRBEOZQNAQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5333333333333333 |
| Logs | -4.258 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.351 |
| Synonyms | 2-Methyl-6-(4-methyl-2,4-cyclohexadien-1-yl)-2-hepten-4-ene, 9CI, a-Turmerone, alpha-Turmerone, Α-turmerone, 2-Methyl-6-(4-methyl-2,4-cyclohexadien-1-yl)-2-hepten-4-ene, 9ci, (1'r,6S)-2-Methyl-6-(4-methylcyclohexa-2,4-dienyl)hept-2-en-4-one, alpha-turmerone, α-turmerone |
| Substituent Name | Bisabolane sesquiterpenoid, Sesquiterpenoid, Alpha,beta-unsaturated ketone, Enone, Acryloyl-group, Ketone, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C=C(C)C, CC1=CCCC=C1 |
| Compound Name | alpha-Turmerone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.3048079999999995 |
| Inchi | InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-7,9,13-14H,8,10H2,1-4H3 |
| Smiles | CC1=CCC(C=C1)C(C)CC(=O)C=C(C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sesquiterpenoids |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1608 - 2. Outgoing r'ship
FOUND_INto/from Curcuma Angustifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1250677 - 3. Outgoing r'ship
FOUND_INto/from Curcuma Aromatica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701209 - 4. Outgoing r'ship
FOUND_INto/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Senna Alata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643995 - 9. Outgoing r'ship
FOUND_INto/from Senna Hirsuta (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643995 - 10. Outgoing r'ship
FOUND_INto/from Senna Occidentalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643995