Isodecyl 5-hydroxyanthranilate
| Internal ID | 427d043a-b72f-45bb-bcee-09ee75eb41d3 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters > m-Hydroxybenzoic acid esters |
| IUPAC Name | 8-methylnonyl 2-amino-5-hydroxybenzoate |
| SMILES (Canonical) | CC(C)CCCCCCCOC(=O)C1=C(C=CC(=C1)O)N |
| SMILES (Isomeric) | CC(C)CCCCCCCOC(=O)C1=C(C=CC(=C1)O)N |
| InChI | InChI=1S/C17H27NO3/c1-13(2)8-6-4-3-5-7-11-21-17(20)15-12-14(19)9-10-16(15)18/h9-10,12-13,19H,3-8,11,18H2,1-2H3 |
| InChI Key | WQDDSULPVSBTBO-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H27NO3 |
| Molecular Weight | 293.40 g/mol |
| Exact Mass | 293.19909372 g/mol |
| Topological Polar Surface Area (TPSA) | 72.60 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.13 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| 148915-76-8 |
| BU-4601 A |
| 8-methylnonyl 2-amino-5-hydroxybenzoate |
| BU-4601A |
| BU 4601 A |
| SCHEMBL9498528 |
| DTXSID40164135 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9914 | 99.14% |
| Caco-2 | - | 0.6127 | 61.27% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.9329 | 93.29% |
| OATP2B1 inhibitior | - | 0.8553 | 85.53% |
| OATP1B1 inhibitior | + | 0.9278 | 92.78% |
| OATP1B3 inhibitior | + | 0.9362 | 93.62% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.7442 | 74.42% |
| P-glycoprotein inhibitior | - | 0.8214 | 82.14% |
| P-glycoprotein substrate | - | 0.5270 | 52.70% |
| CYP3A4 substrate | + | 0.5148 | 51.48% |
| CYP2C9 substrate | - | 0.5844 | 58.44% |
| CYP2D6 substrate | - | 0.8021 | 80.21% |
| CYP3A4 inhibition | - | 0.5931 | 59.31% |
| CYP2C9 inhibition | - | 0.7868 | 78.68% |
| CYP2C19 inhibition | - | 0.6187 | 61.87% |
| CYP2D6 inhibition | - | 0.7918 | 79.18% |
| CYP1A2 inhibition | + | 0.7199 | 71.99% |
| CYP2C8 inhibition | - | 0.6901 | 69.01% |
| CYP inhibitory promiscuity | - | 0.8011 | 80.11% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7823 | 78.23% |
| Carcinogenicity (trinary) | Non-required | 0.6407 | 64.07% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | + | 0.5567 | 55.67% |
| Skin irritation | - | 0.8584 | 85.84% |
| Skin corrosion | - | 0.9630 | 96.30% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5587 | 55.87% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7404 | 74.04% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.5282 | 52.82% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6688 | 66.88% |
| Acute Oral Toxicity (c) | III | 0.7522 | 75.22% |
| Estrogen receptor binding | + | 0.6313 | 63.13% |
| Androgen receptor binding | + | 0.8799 | 87.99% |
| Thyroid receptor binding | + | 0.7240 | 72.40% |
| Glucocorticoid receptor binding | - | 0.6508 | 65.08% |
| Aromatase binding | + | 0.5555 | 55.55% |
| PPAR gamma | + | 0.7385 | 73.85% |
| Honey bee toxicity | - | 0.9528 | 95.28% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5650 | 56.50% |
| Fish aquatic toxicity | + | 0.9889 | 98.89% |
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 | 98.39% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.60% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.74% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.68% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.57% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.42% | 83.82% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.06% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.76% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.24% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.99% | 93.56% |
| CHEMBL3891 | P07384 | Calpain 1 | 83.31% | 93.04% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.72% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.26% | 95.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.06% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 192421 |
| LOTUS | LTS0073327 |
| wikiData | Q83033178 |