Fraxetin
PubChem CID: 5273569
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| Compound Synonyms | Fraxetin, 574-84-5, 7,8-Dihydroxy-6-methoxycoumarin, 7,8-Dihydroxy-6-methoxy-2H-chromen-2-one, 7,8-dihydroxy-6-methoxychromen-2-one, 2H-1-Benzopyran-2-one, 7,8-dihydroxy-6-methoxy-, 7,8-Dihydroxy-6-methoxy-chromen-2-one, CD3GD44O3K, 8-hydroxyscopoletin, 7,8-Dihydroxy-6-methoxy-2-benzopyrone, CHEBI:5169, FRAXETIN [MI], EINECS 209-376-2, CHEMBL54909, DTXSID00205992, 7,8-Dihydroxy-6-methoxy-2H-1-benzopyran-2-one, Coumarin, 7,8-dihydroxy-6-methoxy-, Fraxetin (7,8-Dihydroxy-6-methoxycoumarin), UNII-CD3GD44O3K, 6-methoxy-7,8-dihydroxycoumarin, Fraxetin (Standard), MFCD00006873, Spectrum_001507, SpecPlus_000477, Spectrum2_001639, Spectrum3_001842, Spectrum4_001686, Spectrum5_000332, Oprea1_735469, SCHEMBL43472, BSPBio_003224, Fraxetin, analytical standard, KBioGR_001952, KBioSS_001987, MLS002207123, DivK1c_006573, SPECTRUM1504069, SPBio_001737, MEGxp0_000506, ACon0_001071, ACon1_000442, HY-N0580R, KBio1_001517, KBio2_001987, KBio2_004555, KBio2_007123, KBio3_002724, DTXCID30128483, KUC106681N, HY-N0580, TNP00177, Coumarin, 7,8-dihydroxy-6-methoxy, BDBM50206215, CCG-38759, s9503, STL564671, AKOS000277991, FD34754, 7,8-Dihydroxy-6-methoxycoumarin, 98%, NCGC00017270-01, NCGC00017270-02, NCGC00017270-03, NCGC00017270-04, NCGC00017270-05, NCGC00096046-01, NCGC00096046-02, NCGC00169075-01, NCGC00169075-02, AC-34572, AS-67313, SMR000112323, KSC-11-207-12, 1ST164155, DB-050316, CS-0009115, NS00033734, 7,8-Dihydroxy-6-methoxy-2H-chromen-2-one #, C09265, SR-05000002449, SR-05000002449-1, BRD-K76587808-001-03-8, Q15410973, InChI=1/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccccc=O)oc6cc%10O))O |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Classyfire Subclass | Hydroxycoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 288.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P23219, Q03164, Q99714, B2RXH2, P55210, Q16637, Q9NUW8, P33261, P10636, P00352, Q9F4F7, P97697, P16050, P28482, O97447, P15917, P15428, P29466, P11712, O75164, O95149, O89049, Q9UNA4, P39748, Q9UBT6, O94925, O75496, Q99700, P43220, Q57TT1, P00918, Q8N1Q1, O43570, P00915, P43166, Q16790, Q9Y6L6, Q9NPD5, P27695, Q07820 |
| Iupac Name | 7,8-dihydroxy-6-methoxychromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT30, NPT149, NPT48, NPT1226, NPT93, NPT50, NPT213, NPT51, NPT94, NPT792, NPT282, NPT151, NPT277, NPT212, NPT233, NPT3101, NPT949, NPT947, NPT955, NPT948, NPT57 |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H8O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HAVWRBANWNTOJX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1 |
| Logs | -1.887 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.346 |
| Synonyms | fraxetin |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Fraxetin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 208.037 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.037 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 208.17 |
| 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 | -1.2303811333333332 |
| Inchi | InChI=1S/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3 |
| Smiles | COC1=C(C(=C2C(=C1)C=CC(=O)O2)O)O |
| 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 Acer Nikoense (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aesculus Hippocastanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aesculus Turbinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Allium Victorialis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Blepharis Sindica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Carpesium Cernuum (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Dodonaea Viscosa (Plant) Rel Props:Reference:ISBN:9770972795006 - 8. Outgoing r'ship
FOUND_INto/from Ficus Benghalensis (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Fragaria Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Frangula Alnus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Fraxinus Bungeana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Fraxinus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Fraxinus Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Fraxinus Hookeri (Plant) Rel Props:Reference:ISBN:9780387706375 - 15. Outgoing r'ship
FOUND_INto/from Fraxinus Ornus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Fraxinus Stylosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Fraxinus Szaboana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Frullania Brittoniae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Gentianella Nitida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Hemerocallis Citrina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Hydrangea Aspera (Plant) Rel Props:Reference:ISBN:9788172360481 - 22. Outgoing r'ship
FOUND_INto/from Hydrangea Heteromalla (Plant) Rel Props:Reference:ISBN:9788185042084 - 23. Outgoing r'ship
FOUND_INto/from Jatropha Glandulifera (Plant) Rel Props:Reference:ISBN:9770972795006 - 24. Outgoing r'ship
FOUND_INto/from Jatropha Gossypiifolia (Plant) Rel Props:Reference:ISBN:9788172360818 - 25. Outgoing r'ship
FOUND_INto/from Latua Pubiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Lawsonia Inermis (Plant) Rel Props:Reference:ISBN:9788172360818 - 27. Outgoing r'ship
FOUND_INto/from Lobelia St (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Nepeta Leucophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Phebalium Gracile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Pinus Densiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Remijia Pedunculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Rhamnus Cathartica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Rhamnus Frangula (Plant) Rel Props:Source_db:npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Rhododendron Tomentosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Rudbeckia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Saracha Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Sarcandra Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Sinopodophyllum Emodi (Plant) Rel Props:Source_db:npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Solanum Toxicarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all