Isomeranzin
PubChem CID: 473252
Connections displayed (default: 10).
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| Compound Synonyms | Isomeranzin, 1088-17-1, Isomerazin, 7-methoxy-8-(3-methyl-2-oxobutyl)chromen-2-one, 7-Methoxy-8-(3-methyl-2-oxobutyl)-2H-chromen-2-one, 2H-1-Benzopyran-2-one, 7-methoxy-8-(3-methyl-2-oxobutyl)-, Isoaurapten, Isoauraptene, Isomerancin, Isomerazin (Standard), MLS002472923, CHEMBL1718459, HY-N3468R, OMOYQLRHKFGVGN-UHFFFAOYSA-N, HMS2267B07, HY-N3468, AKOS028108669, 7-Methoxy-8-(isopentyl-2-one)-coumarin, AC-35068, DA-74571, MS-23665, SMR001397034, CS-0024318, 7-methoxy-8-(2-oxo-3-methylbutyl) coumarin, F92963, 7-methoxy-8-(3-methyl-2-oxo-butyl)chromen-2-one |
|---|---|
| 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 | COcccccc6CC=O)CC)C)))))oc=O)cc6 |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 386.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O89049, O75496 |
| Iupac Name | 7-methoxy-8-(3-methyl-2-oxobutyl)chromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H16O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OMOYQLRHKFGVGN-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.919 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.807 |
| Synonyms | isomeranzin |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, c=O, cOC, coc |
| Compound Name | Isomeranzin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 260.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 260.279 |
| 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 | -2.114765484210526 |
| Inchi | InChI=1S/C15H16O4/c1-9(2)12(16)8-11-13(18-3)6-4-10-5-7-14(17)19-15(10)11/h4-7,9H,8H2,1-3H3 |
| Smiles | CC(C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)OC |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
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