7,8-Dihydro-5,6-dehydrokawain
PubChem CID: 160673
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| Compound Synonyms | 3155-51-9, 7,8-Dihydro-5,6-dehydrokawain, Dihydro-5,6-dehydrokawain, 5,6-Ddk, 4-Methoxy-6-(2-phenylethyl)-2H-pyran-2-one, 2H-Pyran-2-one, 4-methoxy-6-(2-phenylethyl)-, 4-METHOXY-6-(2-PHENYLETHYL)PYRAN-2-ONE, 4-Methoxy-6-phenethyl-2H-pyran-2-one, DTXSID10185453, 5,6-Didehydro-7,8-dihydrokawain, 5,6-Dehydro-7,8-dihydrokavain, 5,6-Didehydro-7,8-dihydrokawain, 5,6-Dehydro-7,8-dihydrokawain, , CHEMBL1946699, SCHEMBL19679894, 5,6-Dehydro-7,8-dihydrokavain, DTXCID20107944, CHEBI:157717, OVXOWIKMOIVICB-UHFFFAOYSA-N, 4-methoxy-6-phenethyl-pyran-2-one, DAA15551, Kawain, 5,6-dehydro-7,8-dihydro-, 2H-Pyran-2-one, 4-methoxy-6-phenethyl-, DB-295452, 2,4-Heptadienoic acid, 5-hydroxy-3-methoxy-7-phenyl-, .delta.-lactone, 112-297-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC(CCC2CCCCC2)C1 |
| Np Classifier Class | Kavalactones and derivatives |
| Deep Smiles | COcccCCcccccc6))))))))oc=O)c6 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Kavalactones |
| Scaffold Graph Node Level | OC1CCCC(CCC2CCCCC2)O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 335.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methoxy-6-(2-phenylethyl)pyran-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H14O3 |
| Scaffold Graph Node Bond Level | O=c1cccc(CCc2ccccc2)o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OVXOWIKMOIVICB-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2142857142857142 |
| Logs | -3.215 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.91 |
| Synonyms | dihydro-5,6-dehydrokawain |
| Esol Class | Soluble |
| Functional Groups | c=O, cOC, coc |
| Compound Name | 7,8-Dihydro-5,6-dehydrokawain |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 230.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 230.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 230.26 |
| 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 | -1.5763835411764706 |
| Inchi | InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3 |
| Smiles | COC1=CC(=O)OC(=C1)CCC2=CC=CC=C2 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Styrylpyrones |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Zerumbet (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700297 - 2. Outgoing r'ship
FOUND_INto/from Amorphophallus Konjac (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aniba Santalodora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Astragalus Circassicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Beilschmiedia Madang (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Bethencourtia Palmensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Boesenbergia Pandurata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Boswellia Ovalifoliolata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Campanula Choziatowskyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Centaurea Scoparia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Centaurea Sonchifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Colchicum Filifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Cynoglossum Macrostylum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Dialium Excelsum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Drymaria Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Erythrina Hypaphorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Euphorbia Hylonoma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Hardenbergia Violacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Heliotropium Scabrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Helleborus Macranthus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Iris Kashmiriana (Plant) Rel Props:Source_db:npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Lepechinia Urbanii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Lonchocarpus Chiricanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Maclura Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Matricaria Sabulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Mentzelia Decapetala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Mimosa Pigra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Mucuna Holtonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Petunia Axillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Podocarpus Dacrydioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Pterocaulon Serrulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Pulsatilla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Quercus Marilandica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Rubia Akane (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Salix Rosmarinifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Salvia Lavanduloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Salvia Patens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Salvia Virgata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Senecio Platyphylloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all