Retusin
PubChem CID: 5352005
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| Compound Synonyms | Retusin, 1245-15-4, Quercetin-3,7,3',4'-tetramethyl ether, Retusin (Ariocarpus), Retusine (Ariocarpus), Quercetin 3,7,3',4'-tetramethyl ether, 2-(3,4-dimethoxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one, 5-hydroxy-3,7,3',4'-tetramethoxyflavone, NSC-61837, Retusin(Ariocarpus), Quercetin 3,3',4',7-O-tetramethyl ether, 3,3',4',7-Tetramethylquercetin, NSC61837, Flavone, 5-hydroxy-3,3',4',7-tetramethoxy-, NSC 61837, 2-(3,4-Dimethoxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-chromen-4-one, 4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5-hydroxy-3,7-dimethoxy-, CHEMBL77966, 5-Hydroxy-3,3',4',7-tetramethoxyflavone, 3,7,3',4'-tetramethylquercetin, M8591903SD, NSC-618937, 2-(3,4-Dimethoxyphenyl)-5-hydroxy-3,7-dimethoxy-4-benzopyrone, Retusine (VAN), Quercetin tetramethylether, Quercetin-3,3',4',7-tetramethylether, Retusin (VAN), 2-(3,4-dimethoxyphenyl)-5-hydroxy-3,7-dimethoxy-chromen-4-one, NSC408169, UNII-M8591903SD, EINECS 214-991-4, Retusin (Standard), MFCD00017420, Quercetin 3,7,3',4'-tetramethylether, KY73, MEGxp0_001881, SCHEMBL1421755, ACon1_000513, HY-N6829R, DTXSID60924839, CHEBI:144861, Flavone,3',4',7-tetramethoxy-, HY-N6829, 3,3',4',7-O-tetramethylquercetin, BDBM50338974, LMPK12112770, NSC618937, Quercetin, 3,7,3',4'-tetramethyl, 3,7,3',4'-tetra-O-methylquercetin, AKOS040760672, Quercetin 3,3',4'-tetramethyl ether, CCG-214740, FR65388, Quercetin-3,3',4',7-etramethylether, 5-hydroxy-3,7,3,4-tetramethoxyflavone, Quercetin 3,3',4',7-tetramethylether, Quercetin-3,7,3',4'-tetramethylether, NCGC00169008-01, quercetin 3,3',4',7-tetramethyl ether, MS-25624, NCI60_003907, NCI60_003908, NCI60_003909, NCI60_005562, DB-041775, quercitin-3,7,3'',4''-tetramethyl ether, CS-0100247, NS00044870, 3,3',4',7-TETRA-O-METHYLQUERCETIN, E87140, Q7317388, BRD-K49158532-001-01-9, BRD-K49158532-001-02-7, HYDROXY-3,3',4',7-TETRAMETHOXYFLAVONE, 5-, 2-(3,4-Dimethoxy-phenyl)-5-hydroxy-3,7-dimethoxy-chromen-4-one, 4H-1-Benzopyran-4-one,4-dimethoxyphenyl)-5-hydroxy-3,7-dimethoxy-, 2-(3,4-Dimethoxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-1-benzopyran-4-one, 2-(3,4-Dimethoxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-chromen-4-one # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COcccO)ccc6)occc6=O))OC)))cccccc6)OC)))OC |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Flavonoids |
| Description | Retusin(ariocarpus), also known as 5-hydroxy-3,7,3',4'-tetramethoxyflavone or 3,7,3',4'-tetra-O-methylquercetin, is a member of the class of compounds known as 7-o-methylated flavonoids. 7-o-methylated flavonoids are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, retusin(ariocarpus) is considered to be a flavonoid lipid molecule. Retusin(ariocarpus) is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Retusin(ariocarpus) can be found in common oregano and mandarin orange (clementine, tangerine), which makes retusin(ariocarpus) 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 | 546.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., Q9UNQ0, P08183, P33527, Q28731, Q86831 |
| Iupac Name | 2-(3,4-dimethoxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT1422, NPT668, NPT1594 |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H18O7 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HHGPYJLEJGNWJA-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2105263157894736 |
| Logs | -4.397 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.906 |
| Synonyms | 2-(3,4-Dimethoxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-1-benzopyran-4-one, 5-Hydroxy-3,3',4',7-tetramethoxyflavone, 5-Hydroxy-3,7,3',4'-tetramethoxyflavone, Flavone, 5-hydroxy-3,3',4',7-tetramethoxy- (8CI), Quercetin 3,7,3',4'-tetramethyl ether, Quercetin 3,7,3',4'-tetramethylether, Quercetin tetramethylether, Quercetin-3,7,3',4'-tetramethyl ether, Retusin?, Tetramethylquercetin, retusin, retusine |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Retusin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 358.3 |
| 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 | -4.007829815384617 |
| Inchi | InChI=1S/C19H18O7/c1-22-11-8-12(20)16-15(9-11)26-18(19(25-4)17(16)21)10-5-6-13(23-2)14(7-10)24-3/h5-9,20H,1-4H3 |
| Smiles | COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC)OC |
| 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 Acalypha Australis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aconitum Variegatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Agastache Rugosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 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 Andromeda Polifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Aniba Santalodora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Argyrochosma Pilifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Astragalus Circassicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Beilschmiedia Madang (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Bethencourtia Palmensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Boesenbergia Pandurata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Boswellia Ovalifoliolata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Breonia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Campanula Choziatowskyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Campylotropis Hirtella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Centaurea Scoparia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Centaurea Sonchifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Ceropegia Dichotoma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Cheilanthes Fragrans (Plant) Rel Props:Source_db:npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:fooddb_chem_all - 21. Outgoing r'ship
FOUND_INto/from Colchicum Filifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Crinum Moorei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Crotalaria Candicans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Crotalaria Retusa (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 25. Outgoing r'ship
FOUND_INto/from Crotalaria Spartioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Crotalaria Spectabilis (Plant) Rel Props:Reference:ISBN:9788185042114 - 27. Outgoing r'ship
FOUND_INto/from Cynoglossum Macrostylum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Dendrobium Loddigesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Dialium Excelsum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Distephanus Angulifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Drymaria Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Eria Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
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FOUND_INto/from Eucalyptus Apodophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Eucalyptus Globulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Euphorbia Hylonoma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Fadogia Agrestis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Genista Lydia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
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FOUND_INto/from Gypsophila Perfoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Hardenbergia Violacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
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FOUND_INto/from Lonchocarpus Chiricanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 51. Outgoing r'ship
FOUND_INto/from Maclura Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 52. Outgoing r'ship
FOUND_INto/from Matricaria Sabulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 53. Outgoing r'ship
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FOUND_INto/from Mentha Cardiaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 55. Outgoing r'ship
FOUND_INto/from Mentzelia Decapetala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 56. Outgoing r'ship
FOUND_INto/from Mimosa Pigra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 57. Outgoing r'ship
FOUND_INto/from Mucuna Holtonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 58. Outgoing r'ship
FOUND_INto/from Ononis Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 59. Outgoing r'ship
FOUND_INto/from Origanum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all - 60. Outgoing r'ship
FOUND_INto/from Ostrya Carpinifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 61. Outgoing r'ship
FOUND_INto/from Pentaclethra Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 62. Outgoing r'ship
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FOUND_INto/from Salvia Virgata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 79. Outgoing r'ship
FOUND_INto/from Scapania Bolanderi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 80. Outgoing r'ship
FOUND_INto/from Senecio Oryzetorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 81. Outgoing r'ship
FOUND_INto/from Senecio Platyphylloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 82. Outgoing r'ship
FOUND_INto/from Senecio Retrorsus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 83. Outgoing r'ship
FOUND_INto/from Senecio Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 84. Outgoing r'ship
FOUND_INto/from Sonneratia Caseolaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 85. Outgoing r'ship
FOUND_INto/from Stephania Dielsiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 86. Outgoing r'ship
FOUND_INto/from Stephania Zippeliana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 87. Outgoing r'ship
FOUND_INto/from Trichilia Heudelotii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 88. Outgoing r'ship
FOUND_INto/from Tristania Conferta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 89. Outgoing r'ship
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FOUND_INto/from Veronica Polita (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 91. Outgoing r'ship
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