2',4'-Dihydroxychalcone
PubChem CID: 5376979
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| Compound Synonyms | 2',4'-Dihydroxychalcone, 1776-30-3, 2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-phenyl-, 25515-43-9, (E)-1-(2,4-dihydroxyphenyl)-3-phenylprop-2-en-1-one, 2',4'-dihydroxylchalcone, CHALCONE, 2',4'-DIHYDROXY-, CHEMBL105310, 1-(2,4-Dihydroxyphenyl)-3-phenyl-2-propen-1-one, NSC-401492, 1-(2,4-Dihydroxy-phenyl)-3-phenyl-propenone, (E)-2',4'-Dihydroxychalcone, MFCD00180050, NSC401492, Chalcone,4'-dihydroxy-, 2-Benzylidene-2',4'-dihydroxyacetophenone, 2'',4''-Dihydroxychalcone, SPECTRUM1505132, M7LF69Z68L, trans-2',4'-Dihydroxychalcone, CHEBI:231337, JUMSUVHHUVPSOY-RMKNXTFCSA-N, (E)-2'',4''-dihydroxychalcone, BDBM50042987, LMPK12120016, AKOS022660921, CCG-214582, HY-W109754, NCGC00096022-01, AS-77671, PD000608, CS-0163261, 2-Propen-1-one,4-dihydroxyphenyl)-3-phenyl-, SR-05000002487, (E)-1-(2,4-Dihydroxy-phenyl)-3-phenyl-propenone, SR-05000002487-1, BRD-K00721105-001-01-8, Q63409181, Z57101033, 1-(2,4-dihydroxyphenyl)-3-phenylprop-2-en-1-one (4), (E)-1-(2,4-dihydroxyphenyl)-3-phenyl-prop-2-en-1-one, (2E)-1-(2,4-Dihydroxyphenyl)-3-phenyl-2-propen-1-one #, 2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-phenyl-, (2E), 2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-phenyl-, (E)- |
|---|---|
| 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=O)/C=C/cccccc6 |
| Heavy Atom Count | 18.0 |
| 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 | 305.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P12527, O42713, n.a., P10828, Q99714, B2RXH2, Q16637, Q9NUW8, P10636, P51450, P00352, P16050, P28482, Q03164, P15428, P08684, P11473, O94782, P11021, P07943, Q63921, P80457, P08183, Q7BGE6 |
| Iupac Name | (E)-1-(2,4-dihydroxyphenyl)-3-phenylprop-2-en-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT46, NPT149, NPT48, NPT93, NPT50, NPT51, NPT94, NPT792, NPT282, NPT151, NPT109 |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H12O3 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JUMSUVHHUVPSOY-RMKNXTFCSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -3.635 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.105 |
| Synonyms | 2',4'-di-oh-chalcone |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(c)=O, cO |
| Compound Name | 2',4'-Dihydroxychalcone |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Lipinski Rule Of 5 | True |
| Esol | -3.8488329333333327 |
| Inchi | InChI=1S/C15H12O3/c16-12-7-8-13(15(18)10-12)14(17)9-6-11-4-2-1-3-5-11/h1-10,16,18H/b9-6+ |
| Smiles | C1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2)O)O |
| Nring | 2.0 |
| 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 Abies Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Abies Pinsapo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Abrus Pulchellus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ampelocera Edentula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Arnica Mollis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Brassica Carinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Bryonia Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Carpha Glomerata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
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FOUND_INto/from Cyperus Pedunculatus (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
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FOUND_INto/from Flemingia Chappar (Plant) Rel Props:Reference:ISBN:9788172360481 - 22. Outgoing r'ship
FOUND_INto/from Galenia Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
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FOUND_INto/from Orthosiphon Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Oxytropis Falcata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
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FOUND_INto/from Ranunculus Asiaticus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Remirea Maritima (Plant) Rel Props:Source_db:npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Sinapis Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Solanum Lanceolatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
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FOUND_INto/from Spatholobus Suberectus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Viburnum Erubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Wikstroemia Viridiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
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