Fraxidin
PubChem CID: 3083616
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| Compound Synonyms | Fraxidin, 525-21-3, 2H-1-Benzopyran-2-one, 8-hydroxy-6,7-dimethoxy-, 8-hydroxy-6,7-dimethoxychromen-2-one, EINECS 208-370-7, 8-Hydroxy-6,7-dimethoxy-2-benzopyrone, 8-Hydroxy-6,7-dimethoxycoumarin, 8-hydroxy-6,7-dimethoxy-2H-chromen-2-one, CHEMBL2334351, CHEBI:81120, DTXSID70200499, 8-Hydroxy-6,7-dimethoxy-2H-1-benzopyran-2-one, Fraxiden, 6,7-dimethoxy-8-hydroxycoumarin, MFCD00017492, SCHEMBL3190311, DTXCID20122990, GLXC-03669, HY-N3907, BDBM50428430, AKOS000278008, FF65859, MS-23240, PD164908, DB-052136, CS-0024435, NS00032520, C17479, G12072, Q27155076, 208-370-7, InChI=1/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)9(13)11(7)15-2/h3-5,13H,1-2H |
|---|---|
| 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 | COccOC))cccc6O))oc=O)cc6 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Fraxidin, also known as 8-hydroxy-6,7-dimethoxy-2h-1-benzopyran-2-one, is a member of the class of compounds known as hydroxycoumarins. Hydroxycoumarins are coumarins that contain one or more hydroxyl groups attached to the coumarin skeleton. Fraxidin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Fraxidin can be found in durian and watermelon, which makes fraxidin a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Classyfire Subclass | Hydroxycoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 301.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00918, Q8N1Q1, P00915, O43570, P43166, Q16790 |
| Iupac Name | 8-hydroxy-6,7-dimethoxychromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT3101, NPT947, NPT949, NPT955, NPT948 |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H10O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QNFBKOHHLAWWTC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1818181818181818 |
| Logs | -2.258 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.127 |
| Synonyms | 2H-1-Benzopyran-2-one, 8-hydroxy-6,7-dimethoxy-, 8-Hydroxy-6,7-dimethoxy-2-benzopyrone, 8-Hydroxy-6,7-dimethoxy-2H-1-benzopyran-2-one, 8-Hydroxy-6,7-dimethoxycoumarin, Fraxidin, fraxidin |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Fraxidin |
| 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 |
| Lipinski Rule Of 5 | True |
| Esol | -1.4284151999999997 |
| Inchi | InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)9(13)11(7)15-2/h3-5,13H,1-2H3 |
| Smiles | COC1=C(C(=C2C(=C1)C=CC(=O)O2)O)OC |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aconitum Naviculare (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aralidium Pinnatifidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Artemisia Mesatlantica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Bersama Swinnyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Blainvillea Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Ceanothus Sanguineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Cheilanthes Marantae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Citrullus Lanatus (Plant) Rel Props:Source_db:fooddb_chem_all - 10. Outgoing r'ship
FOUND_INto/from Dioscorea Gracillima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Durio Zibethinus (Plant) Rel Props:Source_db:fooddb_chem_all - 12. Outgoing r'ship
FOUND_INto/from Echium Rubrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Eichhornia Crassipes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Entada Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Entada Polystachya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Euphorbia Resinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Eurycoma Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Eurycoma Sp (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Fraxinus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Fraxinus Excelsior (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 21. Outgoing r'ship
FOUND_INto/from Fraxinus Stylosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Fraxinus Szaboana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Fumaria Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Geigeria Schinzii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Gentianella Nitida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Goniothalamus Undulatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Helichrysum Angustifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Helichrysum Sutherlandii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Iberis Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Leontice Kiangnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Lophocereus Marginatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Melilotus Indicus (Plant) Rel Props:Reference:ISBN:9780387706375 - 35. Outgoing r'ship
FOUND_INto/from Monomeria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Nemuaron Humboldtii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Nepeta Leucophylla (Plant) Rel Props:Source_db:npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Ophryosporus Charua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Pachycereus Pringlei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Papaver Radicatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Phyllanthus Simplex (Plant) Rel Props:Source_db:npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Pinus Glauca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
FOUND_INto/from Plectranthus Nummularius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 44. Outgoing r'ship
FOUND_INto/from Prosopis Kuntzei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 45. Outgoing r'ship
FOUND_INto/from Pseuduvaria Indochinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 46. Outgoing r'ship
FOUND_INto/from Pteris Setuloso-Costulata (Plant) Rel Props:Source_db:cmaup_ingredients - 47. Outgoing r'ship
FOUND_INto/from Pteris Spinulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 48. Outgoing r'ship
FOUND_INto/from Reseda Luteola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 49. Outgoing r'ship
FOUND_INto/from Roemeria Carica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 50. Outgoing r'ship
FOUND_INto/from Saposhnikovia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 51. Outgoing r'ship
FOUND_INto/from Sarcandra Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 52. Outgoing r'ship
FOUND_INto/from Schumanniophyton Magnificum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 53. Outgoing r'ship
FOUND_INto/from Senecio Dolichodoryius (Plant) Rel Props:Source_db:npass_chem_all - 54. Outgoing r'ship
FOUND_INto/from Stenocereus Thurberi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 55. Outgoing r'ship
FOUND_INto/from Teramnus Labialis (Plant) Rel Props:Reference:ISBN:9788171360536 - 56. Outgoing r'ship
FOUND_INto/from Vitex Limonifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 57. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all