Naringenin chalcone
PubChem CID: 5280960
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| Compound Synonyms | naringenin chalcone, Chalconaringenin, 73692-50-9, Isosalipurpol, 2',4,4',6'-Tetrahydroxychalcone, 25515-46-2, Chalcononaringenin, trans-2',4,4',6'-Tetrahydroxychalcone, 2',4',6',4-tetrahydroxychalcone, tetrahydroxychalcone, (E)-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one, YCF6Z24AS2, (2E)-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one, 2,4,4,6-tetrahydroxychalcone, 4,2,4,6-Tetrahydroxychalcone, CHEBI:15413, Chalcone, 2,4,4,6-tetrahydroxy-, CHEMBL338066, 2'4'6'4-Tetrahydroxychalcone, 3-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-2-propen-1-one, 4,2',4',6'-TETRAHYDROXYCHALCONE, (2E)-3-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-2-propen-1-one, 2-Propen-1-one, 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-, (2E)-, 3-(4-hydroxyphemyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one, (2E)- 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-2-Propen-1-one, DTXSID201025574, Naringenin chalcon, MFCD00016762, UNII-YCF6Z24AS2, MLS000863595, MEGxp0_001759, ACon1_001222, DTXCID701526072, DTXSID101043553, HMS2269F17, HY-N3007, BDBM50042993, LMPK12120264, AKOS037515150, CCG-267176, FN76317, 2'',4,4'',6''-tetrahydroxychalcone, NCGC00142554-01, NCGC00142554-02, AC-34933, MS-23851, SMR000440735, CS-0022919, S9440, C06561, Q25098661, (2E)a3a(4aHydroxyphenyl)a1a(2,4,6atrihydroxyphenyl)propa2aena1aone, 3-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-2-propen-1-one, 9CI, 5071-40-9, 860-137-4, trans-2',4,4',6'-Tetrahydroxychalcone, (2E)-3-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-2-propen-1-one, Isosalipurpol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | Occcccc6))/C=C/C=O)ccO)cccc6O)))O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Description | Isolated from tomato fruit cuticles. Chalconaringenin is found in many foods, some of which are cherry tomato, lettuce, greenthread tea, and lemon. |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 347.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309, P0DMM9, n.a., P12527, P23219, P10636, P02791, Q03164, P08684, P04062, O15296, Q9UNA4, P08659, O94925, P63092, Q63921, P27695, P36544 |
| Iupac Name | (E)-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Class | Linear 1,3-diarylpropanoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT51, NPT109, NPT410 |
| Xlogp | 2.8 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Chalcones and dihydrochalcones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H12O5 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YQHMWTPYORBCMF-ZZXKWVIFSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -3.048 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 2.811 |
| Synonyms | 2',4,4',6'-Tetrahydroxychalcone, 2',4',6',4-Tetrahydroxychalcone, 2'4'6'4-Tetrahydroxychalcone, 3-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-2-propen-1-one, 9CI, Chalconaringenin, Isosalipurpol, Naringenin chalcone, Naringenin chalcone, (e)-isomer, 3-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-2-propen-1-one, 9ci, naringenin chalcone |
| Substituent Name | Chalcone or dihydrochalcone, Cinnamylphenol, 2'-hydroxychalcone, Hydroxycinnamic acid or derivatives, Cinnamic acid or derivatives, Acylphloroglucinol derivative, Phloroglucinol derivative, Benzenetriol, Acetophenone, Aryl ketone, Styrene, Benzoyl, Phenol, Benzenoid, Monocyclic benzene moiety, Vinylogous acid, Alpha,beta-unsaturated ketone, Enone, Acryloyl-group, Polyol, Ketone, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(c)=O, cO |
| Compound Name | Naringenin chalcone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 272.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 272.25 |
| 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 |
| Esol | -3.5505872 |
| Inchi | InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+ |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2O)O)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 2'-Hydroxychalcones |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Cassia Absus (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chamaecrista Absus (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Elaeocarpus Ganitrus (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Hypericum Patulum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Libanotis Condensata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Lobelia Cardinalis (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Reference:ISBN:9780896038776 - 9. Outgoing r'ship
FOUND_INto/from Oxalis Repens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Polianthes Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12620343 - 12. Outgoing r'ship
FOUND_INto/from Spatholobus Suberectus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all