2-Hydroxy-6-(12-oxoheptadecyl)benzoic acid
| Internal ID | 3498d97f-6cfc-406a-9bad-b2032da0f7ca |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives > Salicylic acids |
| IUPAC Name | 2-hydroxy-6-(12-oxoheptadecyl)benzoic acid |
| SMILES (Canonical) | CCCCCC(=O)CCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O |
| SMILES (Isomeric) | CCCCCC(=O)CCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O |
| InChI | InChI=1S/C24H38O4/c1-2-3-11-17-21(25)18-13-10-8-6-4-5-7-9-12-15-20-16-14-19-22(26)23(20)24(27)28/h14,16,19,26H,2-13,15,17-18H2,1H3,(H,27,28) |
| InChI Key | IBKXHMGYBRVLSQ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H38O4 |
| Molecular Weight | 390.60 g/mol |
| Exact Mass | 390.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 8.20 |
| Atomic LogP (AlogP) | 6.68 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9340 | 93.40% |
| Caco-2 | + | 0.5481 | 54.81% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8958 | 89.58% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.9604 | 96.04% |
| OATP1B3 inhibitior | + | 0.9449 | 94.49% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5934 | 59.34% |
| P-glycoprotein inhibitior | - | 0.5812 | 58.12% |
| P-glycoprotein substrate | - | 0.6561 | 65.61% |
| CYP3A4 substrate | - | 0.5705 | 57.05% |
| CYP2C9 substrate | + | 0.5701 | 57.01% |
| CYP2D6 substrate | - | 0.8789 | 87.89% |
| CYP3A4 inhibition | + | 0.6661 | 66.61% |
| CYP2C9 inhibition | - | 0.7465 | 74.65% |
| CYP2C19 inhibition | - | 0.6929 | 69.29% |
| CYP2D6 inhibition | - | 0.8230 | 82.30% |
| CYP1A2 inhibition | - | 0.6933 | 69.33% |
| CYP2C8 inhibition | + | 0.4668 | 46.68% |
| CYP inhibitory promiscuity | - | 0.8730 | 87.30% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8134 | 81.34% |
| Carcinogenicity (trinary) | Non-required | 0.7723 | 77.23% |
| Eye corrosion | - | 0.9805 | 98.05% |
| Eye irritation | + | 0.7921 | 79.21% |
| Skin irritation | + | 0.4919 | 49.19% |
| Skin corrosion | - | 0.8147 | 81.47% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4265 | 42.65% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5949 | 59.49% |
| skin sensitisation | - | 0.6292 | 62.92% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.5049 | 50.49% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.4743 | 47.43% |
| Acute Oral Toxicity (c) | II | 0.4976 | 49.76% |
| Estrogen receptor binding | + | 0.7404 | 74.04% |
| Androgen receptor binding | - | 0.6125 | 61.25% |
| Thyroid receptor binding | + | 0.6193 | 61.93% |
| Glucocorticoid receptor binding | - | 0.5259 | 52.59% |
| Aromatase binding | - | 0.6147 | 61.47% |
| PPAR gamma | + | 0.8180 | 81.80% |
| Honey bee toxicity | - | 0.9882 | 98.82% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.6075 | 60.75% |
| Fish aquatic toxicity | + | 0.9966 | 99.66% |
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 | 97.87% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.86% | 92.08% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.66% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.75% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.02% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.30% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.78% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.96% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.91% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.69% | 93.99% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 86.94% | 96.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.32% | 93.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.09% | 93.31% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.38% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146683504 |
| LOTUS | LTS0115476 |
| wikiData | Q105036563 |