10,11-epoxy-chlorovulone I
| Internal ID | 3fa53598-e6e7-44bf-b213-72aed1875d33 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Clavulones and derivatives |
| IUPAC Name | methyl (Z,7E)-7-[(1R,4S,5S)-1-chloro-4-hydroxy-4-[(Z)-oct-2-enyl]-2-oxo-6-oxabicyclo[3.1.0]hexan-3-ylidene]hept-5-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H29ClO5/c1-3-4-5-6-9-12-15-20(25)16(18(24)21(22)19(20)27-21)13-10-7-8-11-14-17(23)26-2/h7,9-10,12-13,19,25H,3-6,8,11,14-15H2,1-2H3/b10-7-,12-9-,16-13-/t19-,20-,21+/m0/s1 |
| InChI Key | VQTGQBDTRZNQSB-ZKVKOFCJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H29ClO5 |
| Molecular Weight | 396.90 g/mol |
| Exact Mass | 396.1703517 g/mol |
| Topological Polar Surface Area (TPSA) | 76.10 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.99 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| methyl 9-oxo-10R-chloro-10,11S-epoxy-12S-hydroxy-5Z,7E13Z-prostatrienoate-cyclo[8,12] |
| LMFA03120012 |
| 10,11-epoxychlorovulone |
| CHEBI:165255 |
| methyl (Z,7E)-7-[(1R,4S,5S)-1-chloro-4-hydroxy-4-[(Z)-oct-2-enyl]-2-oxo-6-oxabicyclo[3.1.0]hexan-3-ylidene]hept-5-enoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9795 | 97.95% |
| Caco-2 | - | 0.6311 | 63.11% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6218 | 62.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7679 | 76.79% |
| OATP1B3 inhibitior | + | 0.9057 | 90.57% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.4934 | 49.34% |
| P-glycoprotein inhibitior | - | 0.5758 | 57.58% |
| P-glycoprotein substrate | - | 0.6639 | 66.39% |
| CYP3A4 substrate | + | 0.6469 | 64.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8897 | 88.97% |
| CYP3A4 inhibition | - | 0.7711 | 77.11% |
| CYP2C9 inhibition | - | 0.7944 | 79.44% |
| CYP2C19 inhibition | - | 0.8009 | 80.09% |
| CYP2D6 inhibition | - | 0.8712 | 87.12% |
| CYP1A2 inhibition | - | 0.8392 | 83.92% |
| CYP2C8 inhibition | + | 0.5857 | 58.57% |
| CYP inhibitory promiscuity | - | 0.9413 | 94.13% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8301 | 83.01% |
| Carcinogenicity (trinary) | Non-required | 0.5809 | 58.09% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.9694 | 96.94% |
| Skin irritation | - | 0.5831 | 58.31% |
| Skin corrosion | - | 0.9005 | 90.05% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6457 | 64.57% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8056 | 80.56% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.4604 | 46.04% |
| Acute Oral Toxicity (c) | III | 0.4665 | 46.65% |
| Estrogen receptor binding | + | 0.6268 | 62.68% |
| Androgen receptor binding | - | 0.5155 | 51.55% |
| Thyroid receptor binding | + | 0.6221 | 62.21% |
| Glucocorticoid receptor binding | + | 0.7495 | 74.95% |
| Aromatase binding | + | 0.6602 | 66.02% |
| PPAR gamma | + | 0.6062 | 60.62% |
| Honey bee toxicity | - | 0.9095 | 90.95% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.7553 | 75.53% |
| Fish aquatic toxicity | + | 0.9790 | 97.90% |
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 | 98.57% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.23% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.16% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.91% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.79% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.46% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.86% | 90.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.61% | 92.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.48% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.81% | 96.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.54% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.88% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.39% | 93.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.57% | 89.34% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.58% | 92.62% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.80% | 98.03% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.53% | 97.28% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.14% | 92.88% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.30% | 97.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.12% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5283226 |
| LOTUS | LTS0259896 |
| wikiData | Q77373722 |