2-Hydroxy-6-(12-oxopentadecyl)benzoic acid
| Internal ID | f3124d69-54f9-4aee-8398-60dd1c937830 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives > Salicylic acids |
| IUPAC Name | 2-hydroxy-6-(12-oxopentadecyl)benzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O4/c1-2-13-19(23)16-11-9-7-5-3-4-6-8-10-14-18-15-12-17-20(24)21(18)22(25)26/h12,15,17,24H,2-11,13-14,16H2,1H3,(H,25,26) |
| InChI Key | VAQIDSSPXGTBJK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H34O4 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 5.90 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8878 | 88.78% |
| Caco-2 | + | 0.5715 | 57.15% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.9091 | 90.91% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.9641 | 96.41% |
| OATP1B3 inhibitior | + | 0.9487 | 94.87% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6626 | 66.26% |
| P-glycoprotein inhibitior | - | 0.6524 | 65.24% |
| P-glycoprotein substrate | - | 0.6457 | 64.57% |
| CYP3A4 substrate | - | 0.5532 | 55.32% |
| CYP2C9 substrate | + | 0.5701 | 57.01% |
| CYP2D6 substrate | - | 0.8789 | 87.89% |
| CYP3A4 inhibition | + | 0.5638 | 56.38% |
| CYP2C9 inhibition | - | 0.6975 | 69.75% |
| CYP2C19 inhibition | - | 0.6974 | 69.74% |
| CYP2D6 inhibition | - | 0.8383 | 83.83% |
| CYP1A2 inhibition | - | 0.7503 | 75.03% |
| CYP2C8 inhibition | - | 0.5815 | 58.15% |
| CYP inhibitory promiscuity | - | 0.8797 | 87.97% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8077 | 80.77% |
| Carcinogenicity (trinary) | Non-required | 0.7600 | 76.00% |
| Eye corrosion | - | 0.9795 | 97.95% |
| Eye irritation | + | 0.6971 | 69.71% |
| Skin irritation | - | 0.6014 | 60.14% |
| Skin corrosion | - | 0.8584 | 85.84% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7055 | 70.55% |
| Micronuclear | - | 0.8241 | 82.41% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.6376 | 63.76% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5342 | 53.42% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6483 | 64.83% |
| Acute Oral Toxicity (c) | III | 0.4866 | 48.66% |
| Estrogen receptor binding | + | 0.7054 | 70.54% |
| Androgen receptor binding | - | 0.6198 | 61.98% |
| Thyroid receptor binding | + | 0.5898 | 58.98% |
| Glucocorticoid receptor binding | - | 0.4942 | 49.42% |
| Aromatase binding | - | 0.6303 | 63.03% |
| PPAR gamma | + | 0.8759 | 87.59% |
| Honey bee toxicity | - | 0.9821 | 98.21% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5776 | 57.76% |
| Fish aquatic toxicity | + | 0.9925 | 99.25% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.25% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.21% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.06% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.73% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.91% | 94.73% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.63% | 93.99% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.11% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.60% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.33% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.87% | 99.23% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.65% | 93.31% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 83.53% | 96.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.95% | 93.56% |
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.
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| There are no matching plants. |
| PubChem | 146683505 |
| LOTUS | LTS0116064 |
| wikiData | Q105282919 |