Eupafolin
PubChem CID: 5317284
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| Compound Synonyms | 6-Methoxyluteolin, Nepetin, 520-11-6, EUPAFOLIN, 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one, UNII-I3O7LF3GED, I3O7LF3GED, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one, 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-, Flavone, 3',4',5,7-tetrahydroxy-6-methoxy-, NSC 122416, NSC-122416, CHEMBL172350, DTXSID10199959, NSC122416, 5,7,3',4'-TETRAHYDROXY-6-METHOXY FLAVONE, Eurafolin, 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy- (9CI), SMR000440634, Pedaltin, Nepetin (Standard), MFCD00017430, MLS000728561, MLS000877025, SCHEMBL828390, MEGxp0_000458, ACon1_000516, BDBM23412, cid_5317284, HY-N2572R, DTXCID20122450, FHHSEFRSDKWJKJ-UHFFFAOYSA-N, REGID_for_CID_5317284, GLXC-14455, HMS2218H11, HY-N2572, LMPK12111230, AKOS016009654, NCGC00163594-01, NCGC00163594-02, NCGC00169005-01, AC-35115, FE146185, Flavone,4',5,7-tetrahydroxy-6-methoxy-, MS-24651, 6-methoxy 5,7,3',4'-tetrahydroxyflavone, DB-052058, CS-0022909, NS00097277, F17725, SR-01000777526, Q3347189, SR-01000777526-3, BRD-K05728858-001-01-7, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-chromen-4-one, 4H-1-Benzopyran-4-one,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-, 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COccO)cccc6O))c=O)cco6)cccccc6)O))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Flavonoids |
| Description | Eupafolin, also known as 6-methoxy 5 or 73'4'-tetrahydroxyflavone, is a member of the class of compounds known as 6-o-methylated flavonoids. 6-o-methylated flavonoids are flavonoids with methoxy groups attached to the C6 atom of the flavonoid backbone. Thus, eupafolin is considered to be a flavonoid lipid molecule. Eupafolin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Eupafolin can be found in common sage, lemon verbena, rosemary, and sesame, which makes eupafolin a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 491.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q7ZJM1, n.a., Q9WV87, P80457, Q03114, P04745, P46063, B2RXH2, P27695, P10828, P10636, Q962Y6, Q9XUB2, Q9F4F7, Q03164, O97447, O15118, P54132, P06746, P10253, P51450, G5EF15, Q8IEK1, P04062, O75164, P55789, P04637, Q96QE3, Q9UIF8, P11473, P39748, Q9UNA4, Q9Y253, Q63470, Q9UBT6, P84022, P08659, P11021, P07378, O94925, Q9HC16, Q99700, P43220, Q14191, Q13526, Q9NUW8, O94782, Q03431, P55212, O95398, P86926 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT47, NPT48, NPT49, NPT46, NPT51, NPT538, NPT58, NPT59, NPT60, NPT2629, NPT867 |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H12O7 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FHHSEFRSDKWJKJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0625 |
| Logs | -3.635 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.014 |
| Synonyms | 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4H-1-benzopyran-4-one, 9CI, 6-Methoxyluteolin, Eupafolin, Nepetin, 6-methoxyluteolin, eupafolin, nepetin, nepetin (6-methoxyluteolin), nepetin(6-methoxyluteolin) |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Eupafolin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.058 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 316.26 |
| 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 | -3.122325608695652 |
| Inchi | InChI=1S/C16H12O7/c1-22-16-11(20)6-13-14(15(16)21)10(19)5-12(23-13)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3 |
| Smiles | COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Adenia Globosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aglaia Grandis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aloe Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aloysia Citriodora (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042145 - 5. Outgoing r'ship
FOUND_INto/from Anaphalis Araneosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Artemisia Kurramensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Artemisia Scoparia (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15719683 - 9. Outgoing r'ship
FOUND_INto/from Artemisia Vestita (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Asphodelus Tenuifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Barleria Acanthoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Bhesa Nitidissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Buddleja Asiatica (Plant) Rel Props:Reference:ISBN:9788185042084 - 14. Outgoing r'ship
FOUND_INto/from Calycanthus Floridus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Catunaregam Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Centaurea Bruguierana (Plant) Rel Props:Reference:ISBN:9788185042138 - 17. Outgoing r'ship
FOUND_INto/from Chrysanthemum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Cordia Elaeagnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Crepis Pygmaea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Dacryodes Normandii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Digitalis Lanata (Plant) Rel Props:Reference:ISBN:9788185042084 - 22. Outgoing r'ship
FOUND_INto/from Digitalis Purpurea (Plant) Rel Props:Reference:ISBN:9788172361792 - 23. Outgoing r'ship
FOUND_INto/from Episcia Cupreata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
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FOUND_INto/from Eupatorium Lindleyanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Eupatorium Subhastatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Gentiana Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Hexalobus Crispiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
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FOUND_INto/from Hypericum Hirsutum (Plant) Rel Props:Source_db:npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Impatiens Edgeworthii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Inula Britannica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Inula Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Isodon Leucophyllus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Jasonia Candicans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Leucaena Leucocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
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FOUND_INto/from Micromeria Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
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FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all;npass_chem_all - 60. Outgoing r'ship
FOUND_INto/from Rothmannia Wittii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 61. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all - 62. Outgoing r'ship
FOUND_INto/from Salvia Plebeia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 63. Outgoing r'ship
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FOUND_INto/from Verbena Officinalis (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145 - 78. Outgoing r'ship
FOUND_INto/from Vernonia Lanuginosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 79. Outgoing r'ship
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