(E)-3,4-Dihydroxybenzylideneacetone
PubChem CID: 9942292
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| Compound Synonyms | Osmundacetone, 123694-03-1, (E)-3,4-DIHYDROXYBENZYLIDENEACETONE, 37079-84-8, (E)-4-(3,4-dihydroxyphenyl)but-3-en-2-one, 4-(3,4-Dihydroxyphenyl)but-3-en-2-one, 3-Buten-2-one, 4-(3,4-dihydroxyphenyl)-, (3E)-, (E)-Osmundacetone, CHEMBL75390, (3E)-4-(3,4-DIHYDROXYPHENYL)BUT-3-EN-2-ONE, ZN-2, MFCD00916691, (E)-3,4-Dihydroxybenzylideneacetone, 97%, SCHEMBL1881133, DTXSID20703309, (E)-3,4-ihydroxybenzylidenecetone, BCP29191, HY-N6959, BDBM50035607, AKOS012536188, AS-67179, DA-76474, (E)-3,4-Dihydroxybenzylideneacetone,97%, DB-223283, 3-Buten-2-one, 4-(3,4-dihydroxyphenyl)-, CS-0101449, D95842, EN300-1839100, 4-(3,4-Dihydroxyphenyl)-3-buten-2-one, 3,4-Dihydroxybenzalacetone |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 210.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P23219 |
| Iupac Name | (E)-4-(3,4-dihydroxyphenyl)but-3-en-2-one |
| Prediction Hob | 1.0 |
| Target Id | NPT30 |
| Xlogp | 1.8 |
| Molecular Formula | C10H10O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YIFZKRGUGKLILR-NSCUHMNNSA-N |
| Fcsp3 | 0.1 |
| Logs | -0.877 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.416 |
| Compound Name | (E)-3,4-Dihydroxybenzylideneacetone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 178.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 178.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.275697861538461 |
| Inchi | InChI=1S/C10H10O3/c1-7(11)2-3-8-4-5-9(12)10(13)6-8/h2-6,12-13H,1H3/b3-2+ |
| Smiles | CC(=O)/C=C/C1=CC(=C(C=C1)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all