1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione
PubChem CID: 15172937
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| Compound Synonyms | 1-(2,4,5-trimethoxyphenyl)-1,2-propanedione, 1-(2,4,5-trimethoxyphenyl)propane-1,2-dione, CHEMBL450829, 2020-84-0, DTXSID90569535, CHEBI:174229, BDBM50259875, 1-(2,4,5-trimethoxyphenyl)propan-1,2-dione |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 289.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P08684, P10635 |
| Iupac Name | 1-(2,4,5-trimethoxyphenyl)propane-1,2-dione |
| Prediction Hob | 1.0 |
| Target Id | NPT109 |
| Xlogp | 1.2 |
| Molecular Formula | C12H14O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UUZQHDNTPXKEID-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.074 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.467 |
| Compound Name | 1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 238.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 238.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9853582705882347 |
| Inchi | InChI=1S/C12H14O5/c1-7(13)12(14)8-5-10(16-3)11(17-4)6-9(8)15-2/h5-6H,1-4H3 |
| Smiles | CC(=O)C(=O)C1=CC(=C(C=C1OC)OC)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Gramineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Piper Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all