Demethoxyyangonin
PubChem CID: 5273621
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| Compound Synonyms | Desmethoxyyangonin, Demethoxyyangonin, 5,6-Dehydrokawain, 15345-89-8, Desmethoxy Yangonin, (E)-4-Methoxy-6-styryl-2H-pyran-2-one, 1952-41-6, 4-Methoxy-6-styryl-2H-pyran-2-one, 5,6-Dehydrokavain, 2H-Pyran-2-one, 4-methoxy-6-[(1E)-2-phenylethenyl]-, Yangonin, demethoxy-, NSC 112161, F2MBQ8QRUN, UNII-F2MBQ8QRUN, 4-methoxy-6-[(E)-2-phenylethenyl]pyran-2-one, 2H-Pyran-2-one, 4-methoxy-6-(2-phenylethenyl)-, (E)-, CCRIS 9369, DTXSID4033390, (E)-4-Methoxy-6-(2-phenylethenyl)-2H-pyran-2-one, NSC 68686, NSC-68686, 2H-Pyran-2-one, 4-methoxy-6-styryl-, (E)-, NSC-112161, CHEBI:1995, DMY, DTXCID2013390, 5,6-Dihydro-5-hydroxy-6-methyl-2H-pyran-2-one, 26531-51-1, 4-methoxy-6-[(E)-2-phenylvinyl]-2H-pyran-2-one, 4-methoxy-6-[(E)-2-phenylethenyl]-2H-pyran-2-one, 4-methoxy-6-(2-phenylethenyl)-2h-pyran-2-one, 2H-PYRAN-2-ONE, 4-METHOXY-6-((1E)-2-PHENYLETHENYL)-, trans-5,6-Dehydrokawain, 5,6-Dehydrokawin, MFCD00221730, Desmethoxyyangonin (Standard), SCHEMBL236641, 4-Methoxy-6-[(1E)-2-phenylethenyl]-2H-pyran-2-one, CHEMBL254218, HY-N0918R, DKKJNZYHGRUXBS-BQYQJAHWSA-N, 2H-Pyran-2-one, 4-methoxy-6-(2-phenylethenyl)-, (E)- (9CI), HY-N0918, NSC68686, Tox21_200296, NSC112161, AKOS015896811, Desmethoxyyangonin, analytical standard, CCG-208562, CS-4242, 4-methoxy-6-[(E)-styryl]pyran-2-one, NCGC00091904-01, NCGC00091904-02, NCGC00257850-01, AC-34590, AS-68696, 4-Methoxy-6-styryl-(E)-2H-Pyran-2-one, CAS-15345-89-8, C09925, SR-05000002195, 2H-Pyran-2-one, 4-methoxy-6-(2-phenylethenyl)-, Q5264611, SR-05000002195-2, 4-Methoxy-6-(2-phenylethenyl)-(E)-2H-Pyran-2-one, 2H-Pyran-2-one, 4-methoxy-6-[(E)-2-phenylethenyl]- |
|---|---|
| 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 | COccc/C=C/cccccc6))))))))oc=O)c6 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Kavalactones |
| Description | Found in kava (Piper methysticum). FDA advises against use of kava in food due to potential risk of severe liver damage |
| Scaffold Graph Node Level | OC1CCCC(CCC2CCCCC2)O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 371.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., O14763, Q16637, P00352, P15428, P04637, P08684, P19793, Q96RI1, P10275, Q03181, P35869, Q16236, Q9R1A7, P51449, O42275, P81908, Q16611, P55957 |
| Iupac Name | 4-methoxy-6-[(E)-2-phenylethenyl]pyran-2-one |
| Prediction Hob | 1.0 |
| Class | Kavalactones |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT93, NPT94, NPT151, NPT539, NPT109 |
| Xlogp | 2.8 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H12O3 |
| Scaffold Graph Node Bond Level | O=c1cccc(C=Cc2ccccc2)o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DKKJNZYHGRUXBS-BQYQJAHWSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0714285714285714 |
| Logs | -3.677 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 3.278 |
| Synonyms | (E)-4-Methoxy-6-(2-phenylethenyl)-2H-pyran-2-one, 2H-Pyran-2-one, 4-methoxy-6-(2-phenylethenyl)-, 2H-Pyran-2-one, 4-methoxy-6-(2-phenylethenyl)-, (E)-, 2H-Pyran-2-one, 4-methoxy-6-(2-phenylethenyl)-, (E)- (9CI), 2H-Pyran-2-one, 4-methoxy-6-[(E)-2-phenylethenyl]-, 2H-Pyran-2-one, 4-methoxy-6-styryl-, (E)-, 4-Methoxy-6-(2-phenylethenyl)-(e)-2H-pyran-2-one, 4-Methoxy-6-(2-phenylethenyl)-2H-pyran-2-one, 4-Methoxy-6-[(e)-2-phenylethenyl]-2H-pyran-2-one, 4-methoxy-6-[(E)-2-phenylvinyl]-2H-pyran-2-one, 4-Methoxy-6-styryl-(e)-2H-pyran-2-one, 4-Methoxy-6-styryl-2H-pyran-2-one, 5,6-Dehydrokawain, Demethoxyyangonin, Desmethoxyyangonin, DMY, 56-Dehydrokawain, 56-Dehydrokawin, (e)-4-Methoxy-6-(2-phenylethenyl)-2H-pyran-2-one, 2H-Pyran-2-one, 4-methoxy-6-(2-phenylethenyl)-, (e)- (9ci), 4-Methoxy-6-[(e)-2-phenylvinyl]-2H-pyran-2-one, 5,6-Dehydrokawain, (e)-isomer, 5,6-dehydrokawain |
| Esol Class | Soluble |
| Functional Groups | c/C=C/c, c=O, cOC, coc |
| Compound Name | Demethoxyyangonin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 228.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 228.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 228.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.6676843411764706 |
| Inchi | InChI=1S/C14H12O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-10H,1H3/b8-7+ |
| Smiles | COC1=CC(=O)OC(=C1)/C=C/C2=CC=CC=C2 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Kavalactones |
| Np Classifier Superclass | Styrylpyrones |
- 1. Outgoing r'ship
FOUND_INto/from Abies Balsamea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Alpinia Blepharocalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Alpinia Zerumbet (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700297 - 4. Outgoing r'ship
FOUND_INto/from Amorphophallus Konjac (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aniba Santalodora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Astragalus Circassicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Beilschmiedia Madang (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Bethencourtia Palmensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Boesenbergia Pandurata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Boswellia Ovalifoliolata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Campanula Choziatowskyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Centaurea Scoparia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
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FOUND_INto/from Colchicum Filifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Cynoglossum Macrostylum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Dialium Excelsum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Didymocarpus Aurantiacus (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042084 - 18. Outgoing r'ship
FOUND_INto/from Drymaria Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Erythrina Hypaphorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
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FOUND_INto/from Helleborus Macranthus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Iris Kashmiriana (Plant) Rel Props:Source_db:npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Lepechinia Urbanii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Lindera Umbellata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Lonchocarpus Chiricanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
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FOUND_INto/from Matricaria Sabulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
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FOUND_INto/from Mimosa Pigra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
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FOUND_INto/from Petunia Axillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Piper Methysticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
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FOUND_INto/from Quercus Marilandica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Rubia Akane (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Salix Rosmarinifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Salvia Lavanduloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
FOUND_INto/from Salvia Patens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 44. Outgoing r'ship
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