Fraxinol
PubChem CID: 3047739
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| Compound Synonyms | Fraxinol, 486-28-2, 6-hydroxy-5,7-dimethoxychromen-2-one, 2H-1-Benzopyran-2-one, 6-hydroxy-5,7-dimethoxy-, 6-hydroxy-5,7-dimethoxy-chromen-2-one, UNII-U330651DTI, U330651DTI, 5,7-DIMETHOXY-6-HYDROXYCOUMARIN, 6-hydroxy-5,7-dimethoxy-2H-chromen-2-one, 6-Hydroxy-5,7-dimethoxycoumarin, DTXSID30197558, COUMARIN, 6-HYDROXY-5,7-DIMETHOXY-, Fraxinol (Standard), MFCD08693526, CHEMBL611349, SCHEMBL7133703, EX-A8002C, HY-N2372R, DTXCID90120049, CHEBI:228872, HY-N2372, AKOS000278009, FF73975, AC-34035, MS-23241, CS-0022552, Q27290621 |
|---|---|
| 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 | COcccoc=O)ccc6cc%10O))OC |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Fraxinol 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. Fraxinol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Fraxinol can be found in sour cherry, which makes fraxinol a potential biomarker for the consumption of this food product. |
| 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 |
| Iupac Name | 6-hydroxy-5,7-dimethoxychromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H10O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PBPNOAHYDPHKFH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1818181818181818 |
| Logs | -2.311 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.233 |
| Synonyms | 2H-1-Benzopyran-2-one, 6-hydroxy-5,7-dimethoxy-, 5,7-Dimethoxy-6-hydroxycoumarin, 6-Hydroxy-5,7-dimethoxy-2H-1-benzopyran-2-one, 9CI, 6-Hydroxy-5,7-dimethoxycoumarin, Fraxinol, 5,7-dimethoxy-6-hydroxycoumarin (fraxinol), fraxinol |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Fraxinol |
| 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/c1-14-8-5-7-6(3-4-9(12)16-7)11(15-2)10(8)13/h3-5,13H,1-2H3 |
| Smiles | COC1=C(C(=C2C=CC(=O)OC2=C1)OC)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 Carpesium Cernuum (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ficus Benghalensis (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Fraxinus Excelsior (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 4. Outgoing r'ship
FOUND_INto/from Fraxinus Hookeri (Plant) Rel Props:Reference:ISBN:9780387706375 - 5. Outgoing r'ship
FOUND_INto/from Hemerocallis Citrina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Lobelia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Prunus Cerasus (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Prunus Domestica (Plant) Rel Props:Reference:ISBN:9788172363178