4-Methylumbelliferyl acetate
PubChem CID: 366
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| Compound Synonyms | 7-Acetoxy-4-methylcoumarin, 4-methylumbelliferyl acetate, 2747-05-9, 4-Methyl-2-oxo-2H-chromen-7-yl acetate, 2H-1-Benzopyran-2-one, 7-(acetyloxy)-4-methyl-, (4-methyl-2-oxochromen-7-yl) acetate, beta-Methylumbelliferyl acetate, 7-(Acetyloxy)-4-methyl-2-benzopyrone, Hymecromone Acetate, MFCD00006865, 4-methyl-7-acetyloxy coumarin, CHEBI:17763, ZD294D576M, NSC-1059, NSC-31658, NSC-44763, MLS000554751, .beta.-Methylumbelliferyl acetate, 7-acetoxy-4-methylchromen-2-one, DTXSID70181895, NSC 1059, Acetic acid 4-methyl-2-oxo-2H-chromen-7-yl ester, EINECS 220-386-6, NSC 31658, NSC 44763, NSC688806, 7-(ACETYLOXY)-4-METHYLCOUMARIN, .BETA.-METHYLUMBELLIFERONE ACETATE, SMR000146868, 7-HYDROXY-4-METHYLCOUMARIN ACETATE, 7-Acetoxy-4-methyl-2H-1-benzopyran-2-one, 7-(acetyloxy)-4-methyl-2H-1-benzopyran-2-one, COUMARIN, 7-HYDROXY-4-METHYL-, ACETATE, b-methylumbelliferyl acetate, 4-MUA, ACETYL HYMETOCHROME, cid_366, 7-Acetoxy-4-methyl coumarin, (4-methyl-2-oxidanylidene-chromen-7-yl) ethanoate, CHEMBL12019, SCHEMBL335474, UNII-ZD294D576M, 4-Methyl Umbelliferone Acetate, IFLab1_001442, IFLab2_000119, MEGxp0_001897, 4-Methyl-umbelliferone, acetate, b-Methylumbelliferyl acetic acid, 4-Methylumbelliferyl acetic acid, BDBM33456, DTXCID10104386, NSC1059, beta-Methylumbelliferyl acetic acid, HMS1416B12, HMS2290M10, ALBB-020396, BCP21289, NSC31658, NSC44763, 4-Methylumbelliferyl acetate - 95%, STK395120, AKOS000323400, BETA-METHYLUMBELLIFERONE ACETATE, CCG-214462, NSC-688806, IDI1_019145, (4-methyl-2-oxo-chromen-7-yl) acetate, 4-Methyl-2-oxo-2H-chromen-7-ylacetate, NCGC00246518-01, AC-11030, AS-12521, EM166026, NCI60_000142, NCI60_002720, DB-029341, HY-137877, 4-Methyl-2-oxo-2H-chromen-7-yl acetate #, A1527, CS-0142508, EU-0039270, NS00049036, C03837, 4-Methylumbelliferyl acetate, esterase substrate, AB00448415-08, Hymecromone Acetate, 4-Methylumbelliferyl Acetate, SR-01000443138, acetic acid (2-keto-4-methyl-chromen-7-yl) ester, SR-01000443138-1, Q27102589, acetic acid (4-methyl-2-oxo-1-benzopyran-7-yl) ester, F0415-0023 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | CC=O)Occcccc6)oc=O)cc6C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Isolated from fenugreek (Trigonella foenum-graecum). 4-Methylumbelliferyl acetate is found in herbs and spices, green vegetables, and fenugreek. |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 345.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Enzyme Uniprot Id | P23141, O00748, P10768 |
| Uniprot Id | P23141, O00748, P10768 |
| Iupac Name | (4-methyl-2-oxochromen-7-yl) acetate |
| Class | Coumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.0 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H10O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Inchi Key | HXVZGASCDAGAPS-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | 4-Methyl-7-acetyloxy coumarin, 4-Methylumbelliferyl acetate, 4-Methylumbelliferyl acetic acid, 7-(Acetyloxy)-4-methyl-2-benzopyrone, 7-(Acetyloxy)-4-methyl-2H-1-benzopyran-2-one, 7-Acetoxy-4-methyl-2H-1-benzopyran-2-one, 7-Acetoxy-4-methylchromen-2-one, 7-Acetoxy-4-methylcoumarin, b-Methylumbelliferyl acetate, b-Methylumbelliferyl acetic acid, beta-Methylumbelliferyl acetate, beta-Methylumbelliferyl acetic acid, β-methylumbelliferyl acetate, β-methylumbelliferyl acetic acid, Β-methylumbelliferyl acetate, Β-methylumbelliferyl acetic acid, 4-MUA, 7AMC, 7-acetoxy-4-methyl coumarin, 7-acetoxy-4-methylcoumarin |
| Substituent Name | Coumarin, 1-benzopyran, Benzopyran, Pyranone, Benzenoid, Pyran, Dicarboxylic acid or derivatives, Heteroaromatic compound, Acetate salt, Lactone, Carboxylic acid ester, Oxacycle, Organoheterocyclic compound, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | c=O, cOC(C)=O, coc |
| Compound Name | 4-Methylumbelliferyl acetate |
| Kingdom | Organic compounds |
| Exact Mass | 218.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 218.2 |
| 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 |
| Inchi | InChI=1S/C12H10O4/c1-7-5-12(14)16-11-6-9(15-8(2)13)3-4-10(7)11/h3-6H,1-2H3 |
| Smiles | CC1=CC(=O)OC2=C1C=CC(=C2)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Coumarins and derivatives |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Trigonella Foenum-Graecum (Plant) Rel Props:Source_db:fooddb_chem_all