Curlone
PubChem CID: 196216
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| Compound Synonyms | Curlone, beta-Turmerone, 82508-14-3, b-Turmerone, .beta.-Turmerone, 2-methyl-6-(4-methylidenecyclohex-2-en-1-yl)hept-2-en-4-one, 1,3(15),10-Bisabolatrien-9-one, 2-Methyl-6-(4-methylenecyclohex-2-en-1-yl)hept-2-en-4-one, 2-Hepten-4-one, 2-methyl-6-(4-methylene-2-cyclohexen-1-yl)-, [S-(R*,R*)]-2-Methyl-6-(4-methylene-2-cyclohexen-1-yl)-2-hepten-4-one, Curlone?, (S-(R*,r*))-2-methyl-6-(4-methylene-2-cyclohexen-1-yl)-2-hepten-4-one, SCHEMBL377474, CHEBI:176639, DTXSID001002746, Q67879736 |
|---|---|
| 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 | CC1CCCCC1 |
| Np Classifier Class | Bisabolane sesquiterpenoids |
| Deep Smiles | CCCCCC=C)C=C6))))))CC=O)C=CC)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Curcuma longa (turmeric). Curlone is found in turmeric and herbs and spices. |
| Scaffold Graph Node Level | CC1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 329.0 |
| 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-methylidenecyclohex-2-en-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 | 4.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | C=C1C=CCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JIJQKFPGBBEJNF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5333333333333333 |
| Logs | -4.505 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.382 |
| Synonyms | [S-(R*,R*)]-2-Methyl-6-(4-methylene-2-cyclohexen-1-yl)-2-hepten-4-one, &beta, -turmerone, 1,3(15),10-Bisabolatrien-9-one, b-Turmerone, beta-Turmerone, Curlone, [S-(R*,r*)]-2-methyl-6-(4-methylene-2-cyclohexen-1-yl)-2-hepten-4-one, beta tumerone, beta- tumerone, beta-tumerone, beta-turmerone, curlone, β-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 | C=C(C)C=CC, CC(=O)C=C(C)C |
| Compound Name | Curlone |
| 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 | -3.4560079999999997 |
| 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,3,6,8,10H2,1-2,4H3 |
| Smiles | CC(CC(=O)C=C(C)C)C1CCC(=C)C=C1 |
| 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 Acorus Gramineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1608 - 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 Curcuma Zedoaria (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17096143 - 9. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.960268 - 10. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Rotheca Serrata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1449669 - 12. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1533436