(4E,6E)-7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)hepta-4,6-dien-3-one
PubChem CID: 72164688
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| Compound Synonyms | CHEMBL2398587 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 421.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O42713, n.a. |
| Iupac Name | (4E,6E)-7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)hepta-4,6-dien-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C19H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UWTOEMORWLXHJO-ZPUQHVIOSA-N |
| Fcsp3 | 0.1052631578947368 |
| Logs | -3.238 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.237 |
| Compound Name | (4E,6E)-7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)hepta-4,6-dien-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 310.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.959250756521739 |
| Inchi | InChI=1S/C19H18O4/c20-16(9-5-14-6-10-17(21)11-7-14)4-2-1-3-15-8-12-18(22)19(23)13-15/h1-4,6-8,10-13,21-23H,5,9H2/b3-1+,4-2+ |
| Smiles | C1=CC(=CC=C1CCC(=O)/C=C/C=C/C2=CC(=C(C=C2)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Nipponica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all