2,4-Dihydroxychalcone
PubChem CID: 6433293
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| Compound Synonyms | 2,4-dihydroxychalcone, (E)-3-(2,4-dihydroxyphenyl)-1-phenylprop-2-en-1-one, CHEMBL373249, NSC 401492, BRN 2052485, CHEBI:174241, BDBM50625108, DB-346480, 4-08-00-02543 (Beilstein Handbook Reference), (2E)-3-(2,4-dihydroxyphenyl)-1-phenylprop-2-en-1-one, (E)-3-(2,4-dihydroxyphenyl)-1-phenyl-prop-2-en-1-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | Occcccc6)O))/C=C/C=O)cccccc6 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Description | Constituent of the fruit of Litchi chinensis (lychee). 2,4-Dihydroxychalcone is found in fruits. |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 305.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(2,4-dihydroxyphenyl)-1-phenylprop-2-en-1-one |
| Class | Linear 1,3-diarylpropanoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.0 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Chalcones and dihydrochalcones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H12O3 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccccc1 |
| Inchi Key | LKNPFZQVNZFLIC-VQHVLOKHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 3-(2,4-Dihydroxyphenyl)-1-phenyl-2-propen-1-one, 2',4'-dihydroxychalcone |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(c)=O, cO |
| Compound Name | 2,4-Dihydroxychalcone |
| Kingdom | Organic compounds |
| Exact Mass | 240.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 240.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 240.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H12O3/c16-13-8-6-12(15(18)10-13)7-9-14(17)11-4-2-1-3-5-11/h1-10,16,18H/b9-7+ |
| Smiles | C1=CC=C(C=C1)C(=O)/C=C/C2=C(C=C(C=C2)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Retrochalcones |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Flemingia Chappar (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Muntingia Calabura (Plant) Rel Props:Reference:ISBN:9788172362461