5,6-Epoxypinolidoxin
| Internal ID | 02ebbaed-3b4e-4b03-aace-95121906604e |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | (2,3-dihydroxy-6-oxo-4-propyl-5,11-dioxabicyclo[8.1.0]undecan-7-yl) (2E,4E)-hexa-2,4-dienoate |
| SMILES (Canonical) | CCCC1C(C(C2C(O2)CCC(C(=O)O1)OC(=O)C=CC=CC)O)O |
| SMILES (Isomeric) | CCCC1C(C(C2C(O2)CCC(C(=O)O1)OC(=O)/C=C/C=C/C)O)O |
| InChI | InChI=1S/C18H26O7/c1-3-5-6-8-14(19)23-13-10-9-12-17(24-12)16(21)15(20)11(7-4-2)25-18(13)22/h3,5-6,8,11-13,15-17,20-21H,4,7,9-10H2,1-2H3/b5-3+,8-6+ |
| InChI Key | SHDFNLHXMKWTEL-QFXXITGJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H26O7 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.03 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 5,6-epoxy-pinolidoxin |
| AKOS040735707 |
| 154827-53-9 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7648 | 76.48% |
| Caco-2 | - | 0.7043 | 70.43% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6804 | 68.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8397 | 83.97% |
| OATP1B3 inhibitior | + | 0.9210 | 92.10% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7879 | 78.79% |
| P-glycoprotein inhibitior | - | 0.6637 | 66.37% |
| P-glycoprotein substrate | - | 0.6664 | 66.64% |
| CYP3A4 substrate | + | 0.5917 | 59.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8858 | 88.58% |
| CYP3A4 inhibition | - | 0.6915 | 69.15% |
| CYP2C9 inhibition | - | 0.8467 | 84.67% |
| CYP2C19 inhibition | - | 0.8130 | 81.30% |
| CYP2D6 inhibition | - | 0.9185 | 91.85% |
| CYP1A2 inhibition | - | 0.8147 | 81.47% |
| CYP2C8 inhibition | - | 0.7629 | 76.29% |
| CYP inhibitory promiscuity | - | 0.9641 | 96.41% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9486 | 94.86% |
| Carcinogenicity (trinary) | Non-required | 0.5694 | 56.94% |
| Eye corrosion | - | 0.9732 | 97.32% |
| Eye irritation | - | 0.9568 | 95.68% |
| Skin irritation | - | 0.7066 | 70.66% |
| Skin corrosion | - | 0.8651 | 86.51% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6070 | 60.70% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8177 | 81.77% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5208 | 52.08% |
| Acute Oral Toxicity (c) | III | 0.4673 | 46.73% |
| Estrogen receptor binding | + | 0.7158 | 71.58% |
| Androgen receptor binding | - | 0.6600 | 66.00% |
| Thyroid receptor binding | - | 0.6698 | 66.98% |
| Glucocorticoid receptor binding | - | 0.5401 | 54.01% |
| Aromatase binding | - | 0.6198 | 61.98% |
| PPAR gamma | - | 0.7043 | 70.43% |
| Honey bee toxicity | - | 0.8915 | 89.15% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.8178 | 81.78% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.31% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.31% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.51% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.91% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.26% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.50% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.43% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.39% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.13% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.07% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.06% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.16% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.58% | 94.73% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.48% | 94.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.23% | 89.34% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.09% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 51136349 |
| LOTUS | LTS0274317 |
| wikiData | Q77497502 |