3-[[(1S,2S)-2-hydroxy-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]methyl]-4-methoxybenzoic acid
| Internal ID | 4c72f168-c556-4677-9658-a385c014479f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives |
| IUPAC Name | 3-[[(1S,2S)-2-hydroxy-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]methyl]-4-methoxybenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H22O5/c1-17(2)14(18(3,22)8-7-15(17)19)10-12-9-11(16(20)21)5-6-13(12)23-4/h5-9,14,22H,10H2,1-4H3,(H,20,21)/t14-,18-/m0/s1 |
| InChI Key | VWTHQOHALJUZPE-KSSFIOAISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H22O5 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of 3-[[(1S,2S)-2-hydroxy-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]methyl]-4-methoxybenzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3-1s2s-2-hydroxy-266-trimethyl-5-oxocyclohex-3-en-1-ylmethyl-4-methoxybenzoic-acid.jpg "2D Structure of 3-[[(1S,2S)-2-hydroxy-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]methyl]-4-methoxybenzoic 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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.90% | 86.33% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 94.85% | 90.20% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.33% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.48% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.09% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.99% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.54% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.79% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.79% | 85.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.26% | 93.99% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.81% | 94.42% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.84% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.26% | 91.07% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.24% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.68% | 96.00% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 81.66% | 99.09% |
| CHEMBL3194 | P02766 | Transthyretin | 80.88% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.66% | 92.62% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 80.22% | 94.00% |
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.
| There are no matching plants. |
| PubChem | 101131624 |
| LOTUS | LTS0212015 |
| wikiData | Q105298264 |