(3,3,6a,7a-Tetramethyl-2-oxo-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxiren-7-yl)methyl octadeca-9,12-dienoate
| Internal ID | 1300927a-a19d-49a8-a15c-dc7e99e5dce2 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives |
| IUPAC Name | (3,3,6a,7a-tetramethyl-2-oxo-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxiren-7-yl)methyl octadeca-9,12-dienoate |
| SMILES (Canonical) | CCCCCC=CCC=CCCCCCCCC(=O)OCC1C2(CCCC(C2C(=O)C3C1(O3)C)(C)C)C |
| SMILES (Isomeric) | CCCCCC=CCC=CCCCCCCCC(=O)OCC1C2(CCCC(C2C(=O)C3C1(O3)C)(C)C)C |
| InChI | InChI=1S/C33H54O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27(34)36-25-26-32(4)24-21-23-31(2,3)29(32)28(35)30-33(26,5)37-30/h10-11,13-14,26,29-30H,6-9,12,15-25H2,1-5H3 |
| InChI Key | ZUVWHCDEORKLCT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H54O4 |
| Molecular Weight | 514.80 g/mol |
| Exact Mass | 514.40221020 g/mol |
| Topological Polar Surface Area (TPSA) | 55.90 Ų |
| XlogP | 9.90 |
| Atomic LogP (AlogP) | 8.53 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of (3,3,6a,7a-Tetramethyl-2-oxo-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxiren-7-yl)methyl octadeca-9,12-dienoate](https://plantaedb.com/storage/docs/compounds/2023/11/52b27590-85ae-11ee-ad6c-9f47203e63c0.jpg "2D Structure of (3,3,6a,7a-Tetramethyl-2-oxo-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxiren-7-yl)methyl octadeca-9,12-dienoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9879 | 98.79% |
| Caco-2 | - | 0.7107 | 71.07% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6926 | 69.26% |
| OATP2B1 inhibitior | - | 0.5722 | 57.22% |
| OATP1B1 inhibitior | - | 0.3554 | 35.54% |
| OATP1B3 inhibitior | + | 0.9345 | 93.45% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9225 | 92.25% |
| P-glycoprotein inhibitior | + | 0.7145 | 71.45% |
| P-glycoprotein substrate | - | 0.6704 | 67.04% |
| CYP3A4 substrate | + | 0.6580 | 65.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8662 | 86.62% |
| CYP3A4 inhibition | - | 0.7905 | 79.05% |
| CYP2C9 inhibition | - | 0.7292 | 72.92% |
| CYP2C19 inhibition | - | 0.6962 | 69.62% |
| CYP2D6 inhibition | - | 0.9437 | 94.37% |
| CYP1A2 inhibition | - | 0.7738 | 77.38% |
| CYP2C8 inhibition | + | 0.5743 | 57.43% |
| CYP inhibitory promiscuity | - | 0.8355 | 83.55% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6460 | 64.60% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.9226 | 92.26% |
| Skin irritation | - | 0.6976 | 69.76% |
| Skin corrosion | - | 0.9510 | 95.10% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3998 | 39.98% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.6073 | 60.73% |
| skin sensitisation | - | 0.7801 | 78.01% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5884 | 58.84% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8495 | 84.95% |
| Acute Oral Toxicity (c) | III | 0.5408 | 54.08% |
| Estrogen receptor binding | + | 0.6774 | 67.74% |
| Androgen receptor binding | + | 0.6116 | 61.16% |
| Thyroid receptor binding | - | 0.5988 | 59.88% |
| Glucocorticoid receptor binding | + | 0.6356 | 63.56% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.4840 | 48.40% |
| Honey bee toxicity | - | 0.9301 | 93.01% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.8678 | 86.78% |
| Fish aquatic toxicity | + | 0.9957 | 99.57% |
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 | 99.08% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.71% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.57% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.69% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.49% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.40% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.57% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.32% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.16% | 92.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.80% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.98% | 97.09% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 88.77% | 91.81% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.56% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.58% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.33% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.23% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.03% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.72% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.59% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.31% | 91.49% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.83% | 96.43% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.97% | 92.62% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.80% | 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 | 139584717 |
| LOTUS | LTS0216943 |
| wikiData | Q104202812 |