4'-O-Methylbavachalcone
PubChem CID: 42607530
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| Compound Synonyms | CHEBI:85123, 2'-hydroxy-5'-prenyl-4,4'-dimethoxychalcone, (2E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one, (2E)-1-(2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl)-3-(4-methoxyphenyl)prop-2-en-1-one, (E)-1-(2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl)-3-(4-methoxyphenyl)prop-2-en-1-one, (E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one, SCHEMBL26679522, LMPK12120047, Q27158340, 41682-53-5 |
|---|---|
| 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 | CC(CCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COcccO)ccc6CC=CC)C))))))C=O)/C=C/cccccc6))OC |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 498.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H24O4 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GCEGUTHXMYHGKF-XYOKQWHBSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2272727272727272 |
| Logs | -6.271 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.005 |
| Synonyms | 4-o-methylbavachalcone |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c/C=C/C(c)=O, cO, cOC |
| Compound Name | 4'-O-Methylbavachalcone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 352.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.5334044615384625 |
| Inchi | InChI=1S/C22H24O4/c1-15(2)5-9-17-13-19(21(24)14-22(17)26-4)20(23)12-8-16-6-10-18(25-3)11-7-16/h5-8,10-14,24H,9H2,1-4H3/b12-8+ |
| Smiles | CC(=CCC1=CC(=C(C=C1OC)O)C(=O)/C=C/C2=CC=C(C=C2)OC)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
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