(e)-1-(8-Hydroxy-2,2-dimethylchroman-5-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID: 6442991
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| Compound Synonyms | Crotmadine, (e)-1-(8-hydroxy-2,2-dimethylchroman-5-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one, 92662-86-7, (E)-1-(8-hydroxy-2,2-dimethyl-3,4-dihydrochromen-5-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one, SCHEMBL15620335, LMPK12120192, DA-62507 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCC2CCCCC21 |
| Np Classifier Class | Chalcones |
| Deep Smiles | Occcccc6))/C=C/C=O)cccccc6CCCO6)C)C))))))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCCC2OCCCC21 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 476.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-(8-hydroxy-2,2-dimethyl-3,4-dihydrochromen-5-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H20O4 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1cccc2c1CCCO2 |
| Inchi Key | IHXFKGYLEMDOHV-WEVVVXLNSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | crotmadine |
| Esol Class | Moderately soluble |
| Functional Groups | c/C=C/C(c)=O, cO, cOC |
| Compound Name | (e)-1-(8-Hydroxy-2,2-dimethylchroman-5-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Exact Mass | 324.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 324.4 |
| 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 |
| Inchi | InChI=1S/C20H20O4/c1-20(2)12-11-16-15(8-10-18(23)19(16)24-20)17(22)9-5-13-3-6-14(21)7-4-13/h3-10,21,23H,11-12H2,1-2H3/b9-5+ |
| Smiles | CC1(CCC2=C(C=CC(=C2O1)O)C(=O)/C=C/C3=CC=C(C=C3)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Crotalaria Candicans (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
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