3,3',4,4'-Tetrahydroxy-2-methoxychalcone
PubChem CID: 6478421
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| Compound Synonyms | 197227-39-7, Tetrahydroxymethoxychalcone, 3,3',4,4'-Tetrahydroxy-2-methoxychalcone, 3,3',4,4'-Tetrahydroxy 2-methoxychalcone, (E)-3-(3,4-dihydroxy-2-methoxyphenyl)-1-(3,4-dihydroxyphenyl)prop-2-en-1-one, 3,4,3',4'-Tetrahydroxy-2-methoxychalcone, CHEMBL3099519, SCHEMBL23920664, CHEBI:174884, DTXSID301140078, HY-N9334, LMPK12120436, AKOS040763203, MS-24354, DB-293809, CS-0159475, E89011, (2E)-3-(3,4-Dihydroxy-2-methoxyphenyl)-1-(3,4-dihydroxyphenyl)-2-propen-1-one, (E)-3-(3,4-Dihydroxy-2-methoxy-phenyl)-1-(3,4-dihydroxy-phenyl)-propenone, (E)-3-(3,4-dihydroxy-2-methoxy-phenyl)-1-(3,4-dihydroxyphenyl)prop-2-en-1-one |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 22.0 |
| Description | Constituent of licorice (Glycyrrhiza species). 3,3',4,4'-Tetrahydroxy-2-methoxychalcone is found in tea and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 409.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(3,4-dihydroxy-2-methoxyphenyl)-1-(3,4-dihydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C16H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BICPGUILWBQAEY-GORDUTHDSA-N |
| Fcsp3 | 0.0625 |
| Logs | -2.918 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.859 |
| Synonyms | 3,3',4,4'-Tetrahydroxy-2-methoxychalcone, 3,4,3',4'-Tetrahydroxy-2-methoxychalcone |
| Compound Name | 3,3',4,4'-Tetrahydroxy-2-methoxychalcone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 302.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.2649847636363645 |
| Inchi | InChI=1S/C16H14O6/c1-22-16-9(3-7-13(19)15(16)21)2-5-11(17)10-4-6-12(18)14(20)8-10/h2-8,18-21H,1H3/b5-2+ |
| Smiles | COC1=C(C=CC(=C1O)O)/C=C/C(=O)C2=CC(=C(C=C2)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all