Crotin (chalcone)
PubChem CID: 11473265
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| Compound Synonyms | Crotin, Crotin (chalcone), 2DZ0T25OEG, UNII-2DZ0T25OEG, 255831-48-2, 1-Propanone, 3-(3,4-dihydroxyphenyl)-1-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-, 3-(3,4-Dihydroxyphenyl)-1-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-1-propanone, 3,4,2'-Trihydroxy-6'',6''-dimethylpyrano[2'',3'':4',3']dihydrochalcone, CHEMBL181576, LMPK12120457, 3-(3,4-dihydroxyphenyl)-1-(5-hydroxy-2,2-dimethyl-chromen-6-yl)propan-1-one, Q27896513 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCC2CCCCC2C1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | O=Ccccccc6O))C=CCO6)C)C)))))))))CCcccccc6)O))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCC2OCCCC2C1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(3,4-dihydroxyphenyl)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)propan-1-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H20O5 |
| Scaffold Graph Node Bond Level | O=C(CCc1ccccc1)c1ccc2c(c1)C=CCO2 |
| Inchi Key | VPFUWHKTPYPNGT-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | crotin |
| Esol Class | Moderately soluble |
| Functional Groups | cC(C)=O, cC=CC, cO, cOC |
| Compound Name | Crotin (chalcone) |
| Exact Mass | 340.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 340.4 |
| 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 |
| Inchi | InChI=1S/C20H20O5/c1-20(2)10-9-14-18(25-20)8-5-13(19(14)24)15(21)6-3-12-4-7-16(22)17(23)11-12/h4-5,7-11,22-24H,3,6H2,1-2H3 |
| Smiles | CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)CCC3=CC(=C(C=C3)O)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279