Pyrenochaetic acid B
| Internal ID | b604fa33-2251-4976-9557-eab0442bea91 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 4-(3-hydroxybutanoyl)-3-methoxy-5-methylbenzoic acid |
| SMILES (Canonical) | CC1=CC(=CC(=C1C(=O)CC(C)O)OC)C(=O)O |
| SMILES (Isomeric) | CC1=CC(=CC(=C1C(=O)CC(C)O)OC)C(=O)O |
| InChI | InChI=1S/C13H16O5/c1-7-4-9(13(16)17)6-11(18-3)12(7)10(15)5-8(2)14/h4,6,8,14H,5H2,1-3H3,(H,16,17) |
| InChI Key | ISUCSLSQOIOUHP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H16O5 |
| Molecular Weight | 252.26 g/mol |
| Exact Mass | 252.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 1.20 |
| E75H7N97GX |
| 79214-48-5 |
| UNII-E75H7N97GX |
| Benzoic acid, 4-(3-hydroxy-1-oxobutyl)-3-methoxy-5-methyl- |
| DTXSID60578912 |
| 4-(3-hydroxybutanoyl)-3-methoxy-5-methylbenzoic 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 | 94.29% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.26% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.24% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.97% | 97.21% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.80% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.67% | 86.33% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.42% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.27% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.01% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.76% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.63% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.50% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.38% | 94.73% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.38% | 100.00% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 81.02% | 95.71% |
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 | 15856850 |
| LOTUS | LTS0133760 |
| wikiData | Q82469258 |