(1E,6E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID: 25055438
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| Compound Synonyms | O-demethyldemethoxycurcumin, CHEMBL1083516, 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione, (1E,6E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione, SCHEMBL3671196, CHEBI:176654, BDBM50492023 |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | B4URF0, P05067 |
| Iupac Name | (1E,6E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C19H16O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YZCBFQDXCIWDOS-BQYBEJQRSA-N |
| Fcsp3 | 0.0526315789473684 |
| Logs | -4.696 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.267 |
| Compound Name | (1E,6E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 324.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 324.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.9416584000000006 |
| Inchi | InChI=1S/C19H16O5/c20-15-6-1-13(2-7-15)3-8-16(21)12-17(22)9-4-14-5-10-18(23)19(24)11-14/h1-11,20,23-24H,12H2/b8-3+,9-4+ |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 2.0 |
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