(5r)-5-Hydroxy-1-(4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3-heptanone
PubChem CID: 637003
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| Compound Synonyms | CHEMBL491590, (5r)-5-hydroxy-1-(4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3-heptanone |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 392.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | O42713, n.a. |
| Iupac Name | (5R)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)heptan-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C20H24O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WAHUIEHYVBLIER-GOSISDBHSA-N |
| Fcsp3 | 0.35 |
| Logs | -3.118 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.142 |
| Compound Name | (5r)-5-Hydroxy-1-(4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3-heptanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4564234000000003 |
| Inchi | InChI=1S/C20H24O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-3,6-8,11-12,18,21,23-24H,4-5,9-10,13H2,1H3/t18-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)CC[C@H](CC(=O)CCC2=CC=C(C=C2)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Umbelliformis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Juglans Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Onopordum Anatolicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Salix Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Tiliacora Triandra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Viburnum Ayavacense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all