Phebalosin
PubChem CID: 188300
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| Compound Synonyms | Phebalosin, 6545-99-9, ALOSIN, 7-methoxy-8-[(2R,3R)-3-prop-1-en-2-yloxiran-2-yl]chromen-2-one, UNII-57637245VY, 57637245VY, DTXSID20215775, 2H-1-Benzopyran-2-one, 7-methoxy-8-(3-(1-methylethenyl)oxiranyl)-, trans-, COUMARIN, 8-(1,2-EPOXY-3-METHYL-3-BUTENYL)-7-METHOXY-, 8-TRANS-, 2H-1-BENZOPYRAN-2-ONE, 7-METHOXY-8-((2R,3R)-3-(1-METHYLETHENYL)OXIRANYL)-, REL-, 7-methoxy-8-((2R,3R)-3-prop-1-en-2-yloxiran-2-yl)chromen-2-one, CHEMBL486409, DTXCID50138266, rel-7-Methoxy-8-[(2R,3R)-3-(1-methylethenyl)-2-oxiranyl]-2H-1-benzopyran-2-one, Alosin, AKOS032948404, DA-66656, Q27261474 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 48.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCC(C3CC3)C2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccccc6[C@H]O[C@@H]3C=C)C))))))oc=O)cc6 |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCC(C3CO3)C2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 428.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | 7-methoxy-8-[(2R,3R)-3-prop-1-en-2-yloxiran-2-yl]chromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2cccc(C3CO3)c2o1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YTDNHMHONBWCBV-UKRRQHHQSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2666666666666666 |
| Logs | -4.163 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.376 |
| Synonyms | phebalosin, phebalosin [7-methoxy-8-(1,2-epoxy-3-methyl-3-butenyl)coumarin] |
| Esol Class | Soluble |
| Functional Groups | c=O, cOC, c[C@H]1O[C@@H]1C(=C)C, coc |
| Compound Name | Phebalosin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 258.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 258.269 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.231266284210526 |
| Inchi | InChI=1S/C15H14O4/c1-8(2)13-15(19-13)12-10(17-3)6-4-9-5-7-11(16)18-14(9)12/h4-7,13,15H,1H2,2-3H3/t13-,15-/m1/s1 |
| Smiles | CC(=C)[C@@H]1[C@H](O1)C2=C(C=CC3=C2OC(=O)C=C3)OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
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