Fraxin
PubChem CID: 5273568
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| Compound Synonyms | Fraxin, 524-30-1, Fraxetin-8-O-glucoside, Fraxoside, FRAXINE, EINECS 208-355-5, FRAXIN [MI], V7M270Y072, FRAXETOL 8-GLUCOSIDE, 2H-1-Benzopyran-2-one, 8-(beta-D-glucopyranosyloxy)-7-hydroxy-6-methoxy-, CHEBI:5170, fraxetin-8-O-beta-D-glucoside, DTXSID30200410, fraxetin-8-beta-D-glucopyranoside, fraxetin-8-O-beta-D-glucopyranoside, MFCD00010093, FRAXETIN 8-.BETA.-D-GLUCOPYRANOSIDE, 8-(beta-D-Glucopyranosyloxy)-7-hydroxy-6-methoxy-2H-1-benzopyran-2-one, 2H-1-Benzopyran-2-one, 8-(.beta.-D-glucopyranosyloxy)-7-hydroxy-6-methoxy-, 7-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one, 7,8-DIHYDROXY-6-METHOXYCOUMARIN 8-.BETA.-D-GLUCOPYRANOSIDE, 7-hydroxy-6-methoxy-2-oxo-2H-chromen-8-yl beta-D-glucopyranoside, 7-Hydroxy-6-methoxy-8-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2H-chromen-2-one, UNII-V7M270Y072, Fraxin (Standard), 7-hydroxy-6-methoxy-8-((2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-2-one, 7-hydroxy-6-methoxy-8-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one, Fraxin, analytical standard, MLS002473090, 7,8-dihydroxy-6-methoxycoumarin-8-beta-D-glucoside, CHEMBL293864, MEGxp0_000484, SCHEMBL1227439, ACon1_000325, EX-A8002Y, HY-N0579R, DTXCID30122901, CRSFLLTWRCYNNX-QBNNUVSCSA-N, HMS2225L24, HY-N0579, BDBM50428429, s9296, AKOS037514646, CCG-268292, FF73926, FRAXETIN 8-BETA-D-GLUCOPYRANOSIDE, NCGC00169184-01, 7-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-one, AC-34583, AS-77295, SMR001397192, CS-0009114, NS00032506, Q1452081, BRD-K31984062-001-01-6, 8-(beta-d-glucopyranosyloxy)-7-hydroxy-6-methoxycoumarin, 7,8-Dihydroxy-6-methoxycoumarin 8-beta-D-glucopyranoside, 2H-1-Benzopyran-2-one,8-(beta-D-glucopyranosyloxy)-7-hydroxy-6-methoxy-, 7,8-Dihydroxy-6-methoxycoumarin-beta-D-glucopyranoside hplc, Fraxetin-8-glucoside, Fraxoside, 7-hydroxy-6-methoxy-8-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-2H-chromen-2-one, InChI=1/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3/t8-,10-,12+,13-,16+/m1/s |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCCC(CC3CCCCC3)C2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | OC[C@H]O[C@@H]OccO)cOC))ccc6oc=O)cc6)))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCC(OC3CCCCO3)C2O1 |
| Classyfire Subclass | Coumarin glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 539.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | Q92830, O95149, Q9UNA4, O89049, O75496, O94925, Q99700, Q8N1Q1, O43570, P00915, P43166, Q16790, P00918, O94782 |
| Iupac Name | 7-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT3101, NPT949, NPT947, NPT955, NPT948 |
| Xlogp | -0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H18O10 |
| Scaffold Graph Node Bond Level | O=c1ccc2cccc(OC3CCCCO3)c2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CRSFLLTWRCYNNX-QBNNUVSCSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4375 |
| Logs | -1.591 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.624 |
| Synonyms | fraxin |
| Esol Class | Very soluble |
| Functional Groups | CO, c=O, cO, cOC, cO[C@@H](C)OC, coc |
| Compound Name | Fraxin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 370.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.09 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 370.31 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -0.6949373846153851 |
| Inchi | InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3/t8-,10-,12+,13-,16+/m1/s1 |
| Smiles | COC1=C(C(=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Alchornea Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Amomum Daniellii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Atalantia Wightii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Balanophora Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Carpesium Cernuum (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Corydalis Persica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Corynanthe Pachyceras (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Cota Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Cynoglossum Amabile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Ficus Benghalensis (Plant) Rel Props:Source_db:npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Fraxinus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Fraxinus Excelsior (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 13. Outgoing r'ship
FOUND_INto/from Fraxinus Floribunda (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042138 - 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:Reference:https://doi.org/10.15482/usda.adc/1239279 - 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 Glycosmis Pseudoracemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Hemerocallis Citrina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Inula Grantioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Isodon Pharicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Juniperus Horizontalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Lathyrus Tingitanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Peucedanum Oroselinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Plectranthus Caninus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Rauvolfia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Sarcandra Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Strychnos Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Tetradium Glabrifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all