Nocuolin A
| Internal ID | 6bfb2f00-f81a-4b7e-9398-8d0c583d7a16 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives |
| IUPAC Name | 1-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-hydroxypropan-1-one |
| SMILES (Canonical) | CCCCCC1CC(=NN(O1)C(=O)CCO)CCCCC |
| SMILES (Isomeric) | CCCCCC1CC(=NN(O1)C(=O)CCO)CCCCC |
| InChI | InChI=1S/C16H30N2O3/c1-3-5-7-9-14-13-15(10-8-6-4-2)21-18(17-14)16(20)11-12-19/h15,19H,3-13H2,1-2H3 |
| InChI Key | MPGIDXBHXRMMSY-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H30N2O3 |
| Molecular Weight | 298.42 g/mol |
| Exact Mass | 298.22564282 g/mol |
| Topological Polar Surface Area (TPSA) | 62.10 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.42 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| Nocuolin |
| SCHEMBL18725300 |
| DTXSID801046596 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9657 | 96.57% |
| Caco-2 | + | 0.8187 | 81.87% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5492 | 54.92% |
| OATP2B1 inhibitior | - | 0.8520 | 85.20% |
| OATP1B1 inhibitior | + | 0.9023 | 90.23% |
| OATP1B3 inhibitior | + | 0.9357 | 93.57% |
| MATE1 inhibitior | - | 0.9812 | 98.12% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.5613 | 56.13% |
| P-glycoprotein inhibitior | - | 0.8722 | 87.22% |
| P-glycoprotein substrate | - | 0.5478 | 54.78% |
| CYP3A4 substrate | + | 0.5095 | 50.95% |
| CYP2C9 substrate | - | 0.8012 | 80.12% |
| CYP2D6 substrate | - | 0.8513 | 85.13% |
| CYP3A4 inhibition | - | 0.8639 | 86.39% |
| CYP2C9 inhibition | - | 0.7396 | 73.96% |
| CYP2C19 inhibition | - | 0.6950 | 69.50% |
| CYP2D6 inhibition | - | 0.8589 | 85.89% |
| CYP1A2 inhibition | - | 0.8114 | 81.14% |
| CYP2C8 inhibition | - | 0.7437 | 74.37% |
| CYP inhibitory promiscuity | - | 0.9755 | 97.55% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.3636 | 36.36% |
| Eye corrosion | - | 0.9734 | 97.34% |
| Eye irritation | - | 0.7377 | 73.77% |
| Skin irritation | - | 0.7658 | 76.58% |
| Skin corrosion | - | 0.9154 | 91.54% |
| Ames mutagenesis | - | 0.8578 | 85.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5682 | 56.82% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5187 | 51.87% |
| skin sensitisation | - | 0.8043 | 80.43% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5444 | 54.44% |
| Acute Oral Toxicity (c) | III | 0.6550 | 65.50% |
| Estrogen receptor binding | - | 0.7931 | 79.31% |
| Androgen receptor binding | - | 0.6087 | 60.87% |
| Thyroid receptor binding | - | 0.6385 | 63.85% |
| Glucocorticoid receptor binding | - | 0.8034 | 80.34% |
| Aromatase binding | - | 0.8134 | 81.34% |
| PPAR gamma | - | 0.4852 | 48.52% |
| Honey bee toxicity | - | 0.9764 | 97.64% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5158 | 51.58% |
| Fish aquatic toxicity | - | 0.7901 | 79.01% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.80% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.77% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.41% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.27% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.71% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.09% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.98% | 92.86% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.60% | 86.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.77% | 96.90% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.50% | 96.37% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.20% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.18% | 99.23% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.67% | 92.08% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.37% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 129017397 |
| LOTUS | LTS0035092 |
| wikiData | Q105169492 |