18-Methylicosyl 2,3-dihydroxybenzoate
| Internal ID | 33a51cb9-2442-473a-948a-683fc62318d1 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters > m-Hydroxybenzoic acid esters |
| IUPAC Name | 18-methylicosyl 2,3-dihydroxybenzoate |
| SMILES (Canonical) | CCC(C)CCCCCCCCCCCCCCCCCOC(=O)C1=C(C(=CC=C1)O)O |
| SMILES (Isomeric) | CCC(C)CCCCCCCCCCCCCCCCCOC(=O)C1=C(C(=CC=C1)O)O |
| InChI | InChI=1S/C28H48O4/c1-3-24(2)20-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-23-32-28(31)25-21-19-22-26(29)27(25)30/h19,21-22,24,29-30H,3-18,20,23H2,1-2H3 |
| InChI Key | ZUMMJNOHRJORPD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H48O4 |
| Molecular Weight | 448.70 g/mol |
| Exact Mass | 448.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 11.80 |
| Atomic LogP (AlogP) | 8.54 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 20 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9808 | 98.08% |
| Caco-2 | - | 0.5668 | 56.68% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.9296 | 92.96% |
| OATP2B1 inhibitior | - | 0.8559 | 85.59% |
| OATP1B1 inhibitior | + | 0.9286 | 92.86% |
| OATP1B3 inhibitior | + | 0.9293 | 92.93% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7258 | 72.58% |
| P-glycoprotein inhibitior | - | 0.4652 | 46.52% |
| P-glycoprotein substrate | - | 0.6854 | 68.54% |
| CYP3A4 substrate | + | 0.5210 | 52.10% |
| CYP2C9 substrate | + | 0.5892 | 58.92% |
| CYP2D6 substrate | - | 0.8579 | 85.79% |
| CYP3A4 inhibition | - | 0.7431 | 74.31% |
| CYP2C9 inhibition | - | 0.8055 | 80.55% |
| CYP2C19 inhibition | - | 0.5430 | 54.30% |
| CYP2D6 inhibition | - | 0.8341 | 83.41% |
| CYP1A2 inhibition | + | 0.7061 | 70.61% |
| CYP2C8 inhibition | - | 0.6395 | 63.95% |
| CYP inhibitory promiscuity | - | 0.9001 | 90.01% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7723 | 77.23% |
| Carcinogenicity (trinary) | Non-required | 0.6993 | 69.93% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.5286 | 52.86% |
| Skin irritation | - | 0.7934 | 79.34% |
| Skin corrosion | - | 0.9720 | 97.20% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4580 | 45.80% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | + | 0.8154 | 81.54% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.7914 | 79.14% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7049 | 70.49% |
| Acute Oral Toxicity (c) | III | 0.7213 | 72.13% |
| Estrogen receptor binding | + | 0.5672 | 56.72% |
| Androgen receptor binding | + | 0.8319 | 83.19% |
| Thyroid receptor binding | - | 0.6072 | 60.72% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.5951 | 59.51% |
| PPAR gamma | + | 0.5850 | 58.50% |
| Honey bee toxicity | - | 0.9780 | 97.80% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5650 | 56.50% |
| Fish aquatic toxicity | + | 0.9951 | 99.51% |
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 | 98.13% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.76% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.15% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.58% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.08% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.50% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.35% | 94.45% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.43% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.78% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.63% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.74% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.78% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.51% | 93.99% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.38% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75231627 |
| LOTUS | LTS0187888 |
| wikiData | Q105383812 |