2-[[(2S)-1,1-dimethyl-3-oxo-2H-inden-2-yl]methyl]-3,5-dimethoxybenzoic acid
| Internal ID | e0a90faf-62ea-4fb9-a3d7-db1ea8197018 |
| Taxonomy | Benzenoids > Indanes > Indanones |
| IUPAC Name | 2-[[(2S)-1,1-dimethyl-3-oxo-2H-inden-2-yl]methyl]-3,5-dimethoxybenzoic acid |
| SMILES (Canonical) | CC1(C(C(=O)C2=CC=CC=C21)CC3=C(C=C(C=C3OC)OC)C(=O)O)C |
| SMILES (Isomeric) | CC1([C@@H](C(=O)C2=CC=CC=C21)CC3=C(C=C(C=C3OC)OC)C(=O)O)C |
| InChI | InChI=1S/C21H22O5/c1-21(2)16-8-6-5-7-13(16)19(22)17(21)11-14-15(20(23)24)9-12(25-3)10-18(14)26-4/h5-10,17H,11H2,1-4H3,(H,23,24)/t17-/m1/s1 |
| InChI Key | OFASBMPLCKZWQK-QGZVFWFLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22O5 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of 2-[[(2S)-1,1-dimethyl-3-oxo-2H-inden-2-yl]methyl]-3,5-dimethoxybenzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-2s-11-dimethyl-3-oxo-2h-inden-2-ylmethyl-35-dimethoxybenzoic-acid.jpg "2D Structure of 2-[[(2S)-1,1-dimethyl-3-oxo-2H-inden-2-yl]methyl]-3,5-dimethoxybenzoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.33% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.08% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.25% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.79% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.78% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.03% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.70% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.65% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.80% | 93.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.50% | 91.07% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.66% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.40% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.21% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.62% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.60% | 92.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.38% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Carex distachya |
| PubChem | 163007369 |
| LOTUS | LTS0076342 |
| wikiData | Q105190775 |