8-Hydroxy-7-methoxycoumarin
PubChem CID: 146487
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| Compound Synonyms | 19492-03-6, 8-Hydroxy-7-methoxycoumarin, 8-hydroxy-7-methoxy-2H-chromen-2-one, 8-hydroxy-7-methoxychromen-2-one, Daphnetin-7-methylether, Daphnetin 7-methyl ether, 8-Hydroxy-7-methoxy-2H-1-benzopyran-2-one, Herniarin, 8-hydroxy-, Daphnetin-7-methyl ether, 2H-1-Benzopyran-2-one, 8-hydroxy-7-methoxy-, 7-methoxy-8-hydroxycoumarin, H43B8D33LB, DAPHNETIN 7-METHYL ETHE, CHEMBL4779645, MFCD00075652, Daphnetin 7-methylether, daphnetin 7-O-methyl ether, UNII-H43B8D33LB, 8-Hydroxy-7-methoxy coumarin, SCHEMBL5085582, DTXSID00173142, CHEBI:173919, KIGCGZUAVODHMD-UHFFFAOYSA-N, 8-Hydroxy-7-methoxycoumarin, 8CI, HY-N4282, BDBM50555093, AKOS024015257, FH66318, AS-62967, DA-52308, 7-METHOXY-8-OXIDANYL-CHROMEN-2-ONE, CS-0032633, F17709, 8-Hydroxy-7-methoxy-2H-1-benzopyran-2-one, 9CI |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccccc6O))oc=O)cc6 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Classyfire Subclass | Hydroxycoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 261.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309, Q07820 |
| Iupac Name | 8-hydroxy-7-methoxychromen-2-one |
| Prediction Hob | 1.0 |
| Class | Coumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT57 |
| Xlogp | 1.5 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydroxycoumarins |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H8O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KIGCGZUAVODHMD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1 |
| Logs | -2.246 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 1.077 |
| Synonyms | 8-Hydroxy-7-methoxy-2H-1-benzopyran-2-one, 9ci, 8-Hydroxy-7-methoxycoumarin, 8-Hydroxy-7-methoxycoumarin, 8ci, Daphnetin-7-methyl ether, Daphnetin-7-methylether, 8-Hydroxy-7-methoxy-2H-1-benzopyran-2-one, daphnetin 7-methyl ether, daphnetin-7-methyl ether |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | 8-Hydroxy-7-methoxycoumarin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 192.042 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.042 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 192.17 |
| 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 | -1.3932254285714283 |
| Inchi | InChI=1S/C10H8O4/c1-13-7-4-2-6-3-5-8(11)14-10(6)9(7)12/h2-5,12H,1H3 |
| Smiles | COC1=C(C2=C(C=C1)C=CC(=O)O2)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Hydroxycoumarins |
| Np Classifier Superclass | Coumarins |
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