Isofraxidin
PubChem CID: 5318565
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| Compound Synonyms | Isofraxidin, 486-21-5, 7-hydroxy-6,8-dimethoxychromen-2-one, Phytodolor, 7-Hydroxy-6,8-dimethoxy-2H-1-benzopyran-2-one, 6,8-Dimethoxyumbelliferone, 2H-1-Benzopyran-2-one, 7-hydroxy-6,8-dimethoxy-, 7-hydroxy-6,8-dimethoxy-2H-chromen-2-one, Umbelliferone, 6,8-dimethoxy-, 6,8-dimethoxy-7-hydroxycoumarin, Coumarin, 7-hydroxy-6,8-dimethoxy-, NSC 324637, NSC-324637, BRN 0202652, 7-Hydroxy-6,8-dimethoxycoumarin, UNII-304915F056, CHEBI:81121, DTXSID70197557, 5-18-04-00332 (Beilstein Handbook Reference), 304915F056, iso-Fraxidin, Isofraxidin ,(S), MFCD00221757, 7-hydroxy-6,8-dimethoxy-chromen-2-one, Isofraxidin (Standard), CHEMBL451518, SCHEMBL3924718, Isofraxidin, analytical standard, HY-N0774R, DTXCID30120048, 6,8-Dimethoxy-7-hydroxy-coumarin, HY-N0774, MSK000535, NSC324637, s9240, ISOFRAXIDIN B814484K143, AKOS000278010, AC-8051, CCG-266730, FI65562, BS-42209, DB-050272, CS-0009797, NS00134341, C17480, 2H-1- Benzopyran-2-one, 7-hydroxy-6,8-dimethoxy-, Q15426264, Isofraxidin7-hydroxy-6,8-dimethoxychromen-2-one, 6,8-Dimethoxyumbelliferone, 7-Hydroxy-6,8-dimethoxy-2H-1-benzopyran-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COccO)cOC))ccc6oc=O)cc6 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Isofraxidin, also known as 6,8-dimethoxy-7-hydroxycoumarin or 7-hydroxy-6,8-dimethoxy-2h-1-benzopyran-2-one, is a member of the class of compounds known as 7-hydroxycoumarins. 7-hydroxycoumarins are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton. Isofraxidin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Isofraxidin can be found in muskmelon, tarragon, and watermelon, which makes isofraxidin a potential biomarker for the consumption of these food products. Isofraxidin is a chemical compound found in a variety of plants including Eleutherococcus senticosus . |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Classyfire Subclass | Hydroxycoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 301.0 |
| 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. |
| Iupac Name | 7-hydroxy-6,8-dimethoxychromen-2-one |
| Prediction Hob | 1.0 |
| Class | Coumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.5 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydroxycoumarins |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H10O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HOEVRHHMDJKUMZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1818181818181818 |
| Logs | -1.165 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.6 |
| Synonyms | 2H-1- Benzopyran-2-one, 7-hydroxy-6,8-dimethoxy-, 2H-1-Benzopyran-2-one, 7-hydroxy-6,8-dimethoxy-, 7-Hydroxy-6,8-dimethoxy-2H-1-benzopyran-2-one, 7-Hydroxy-6,8-dimethoxycoumarin, Calycanthogenol, Coumarin, 7-hydroxy-6,8-dimethoxy-, Isofraxidin, Phytodolor, Umbelliferone, 6,8-dimethoxy-, 6,8-Dimethoxy-7-hydroxycoumarin, Iso-fraxidin, 6,8-Dimethoxy-7-hydroxy-coumarin, 7-hydroxy-6,8-dimethoxycoumarin, fraxidin, iso, iso-fraxidin, isofraxidin |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Isofraxidin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 222.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.4284151999999997 |
| Inchi | InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)11(15-2)9(7)13/h3-5,13H,1-2H3 |
| Smiles | COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 7-hydroxycoumarins |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Acridocarpus Vivy (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Acronychia Laurifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Adiantum Pedatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Agave Deserti (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aglaia Pyramidata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Ailanthus Altissima (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19777835 - 8. Outgoing r'ship
FOUND_INto/from Artemisia Abrotanum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 9. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Artemisia Anomala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Artemisia Dracunculus (Plant) Rel Props:Source_db:fooddb_chem_all - 12. Outgoing r'ship
FOUND_INto/from Artemisia Gmelini (Plant) Rel Props:Reference:ISBN:9788185042114 - 13. Outgoing r'ship
FOUND_INto/from Artemisia Gmelinii (Plant) Rel Props:Reference:ISBN:9788172362089 - 14. Outgoing r'ship
FOUND_INto/from Artemisia Persica (Plant) Rel Props:Reference:ISBN:9788185042114 - 15. Outgoing r'ship
FOUND_INto/from Asclepias Subulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Reference:ISBN:9780896038776 - 17. Outgoing r'ship
FOUND_INto/from Blumea Obliqua (Plant) Rel Props:Source_db:npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Celastrus Monospermus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Cirsium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Citrullus Lanatus (Plant) Rel Props:Source_db:fooddb_chem_all - 21. Outgoing r'ship
FOUND_INto/from Conium Maculatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Cucumis Melo (Plant) Rel Props:Source_db:fooddb_chem_all - 23. Outgoing r'ship
FOUND_INto/from Dioscorea Gracillima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Echium Rubrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Eichhornia Crassipes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Eleutherococcus Senticosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Entada Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Entada Polystachya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Erica Cinerea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Euphorbia Pekinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Eutrochium Purpureum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Fraxinus Excelsior (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 33. Outgoing r'ship
FOUND_INto/from Fraxinus Hookeri (Plant) Rel Props:Reference:ISBN:9788172360481 - 34. Outgoing r'ship
FOUND_INto/from Fumaria Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Gentianella Nitida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 37. Outgoing r'ship
FOUND_INto/from Hortonia Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Hosta Sieboldiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Iberis Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Inula Salsoloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Jacobaea Cannabifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Reference:ISBN:9788172362461 - 43. Outgoing r'ship
FOUND_INto/from Mimosa Diplotricha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 44. Outgoing r'ship
FOUND_INto/from Monomeria Barbata (Plant) Rel Props:Source_db:npass_chem_all - 45. Outgoing r'ship
FOUND_INto/from Morinda Coreia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 46. Outgoing r'ship
FOUND_INto/from Nepeta Leucophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 47. Outgoing r'ship
FOUND_INto/from Passiflora Morifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 48. Outgoing r'ship
FOUND_INto/from Peucedanum Praeruptorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 49. Outgoing r'ship
FOUND_INto/from Plectranthus Nummularius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 50. Outgoing r'ship
FOUND_INto/from Polytrichum Commune (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 51. Outgoing r'ship
FOUND_INto/from Pseuduvaria Indochinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 52. Outgoing r'ship
FOUND_INto/from Pteris Setuloso-Costulata (Plant) Rel Props:Source_db:cmaup_ingredients - 53. Outgoing r'ship
FOUND_INto/from Roemeria Carica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 54. Outgoing r'ship
FOUND_INto/from Saposhnikovia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 55. Outgoing r'ship
FOUND_INto/from Sarcandra Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 56. Outgoing r'ship
FOUND_INto/from Schrebera Swietenoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 57. Outgoing r'ship
FOUND_INto/from Schumanniophyton Magnificum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 58. Outgoing r'ship
FOUND_INto/from Senecio Gilliesi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 59. Outgoing r'ship
FOUND_INto/from Solanum Spirale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 60. Outgoing r'ship
FOUND_INto/from Sophora Leachiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 61. Outgoing r'ship
FOUND_INto/from Strophanthus Thollonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 62. Outgoing r'ship
FOUND_INto/from Syneilesis Palmata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 63. Outgoing r'ship
FOUND_INto/from Talipariti Tiliaceum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 64. Outgoing r'ship
FOUND_INto/from Tanacetum Parthenium (Plant) Rel Props:Reference:ISBN:9780896038776 - 65. Outgoing r'ship
FOUND_INto/from Tanacetum Vulgare (Plant) Rel Props:Reference:ISBN:9788172363093 - 66. Outgoing r'ship
FOUND_INto/from Toona Ciliata (Plant) Rel Props:Reference:ISBN:9788185042145 - 67. Outgoing r'ship
FOUND_INto/from Ulmus Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 68. Outgoing r'ship
FOUND_INto/from Uncaria Donisii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 69. Outgoing r'ship
FOUND_INto/from Vernonia Lilacina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 70. Outgoing r'ship
FOUND_INto/from Vitex Limonifolia (Plant) Rel Props:Source_db:npass_chem_all - 71. Outgoing r'ship
FOUND_INto/from Zanthoxylum Simulans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all