chlorovulone II
| Internal ID | 0c4625bc-fb0d-4452-8490-5ea88abe59a6 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Clavulones and derivatives |
| IUPAC Name | methyl (E,7E)-7-[(2R)-4-chloro-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H29ClO4/c1-3-4-5-6-9-12-15-21(25)16-18(22)20(24)17(21)13-10-7-8-11-14-19(23)26-2/h7,9-10,12-13,16,25H,3-6,8,11,14-15H2,1-2H3/b10-7+,12-9-,17-13-/t21-/m1/s1 |
| InChI Key | CTIZPKYMYVPNGA-WSLYZSCVSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C21H29ClO4 |
| Molecular Weight | 380.90 g/mol |
| Exact Mass | 380.1754371 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.78 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| 100295-80-5 |
| methyl (E,7E)-7-[(2R)-4-chloro-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate |
| (5E,7E,14Z)-10-Chloro-12-hydroxy-9-oxoprosta-5,7,10,14-tetren-1-oic acid methyl ester |
| chlorovulone III |
| methyl 9-oxo-10-chloro-12R-hydroxy-5E,7E,10Z,13Z-prostatetraenoate-cyclo[8,12] |
| CHEMBL517298 |
| CHEBI:186369 |
| LMFA03120009 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7487 | 74.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7605 | 76.05% |
| OATP1B3 inhibitior | + | 0.8832 | 88.32% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7852 | 78.52% |
| P-glycoprotein inhibitior | - | 0.4705 | 47.05% |
| P-glycoprotein substrate | - | 0.6540 | 65.40% |
| CYP3A4 substrate | + | 0.6207 | 62.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9003 | 90.03% |
| CYP3A4 inhibition | - | 0.9119 | 91.19% |
| CYP2C9 inhibition | - | 0.7687 | 76.87% |
| CYP2C19 inhibition | - | 0.8326 | 83.26% |
| CYP2D6 inhibition | - | 0.8845 | 88.45% |
| CYP1A2 inhibition | - | 0.8809 | 88.09% |
| CYP2C8 inhibition | + | 0.4794 | 47.94% |
| CYP inhibitory promiscuity | - | 0.9501 | 95.01% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7252 | 72.52% |
| Carcinogenicity (trinary) | Non-required | 0.6091 | 60.91% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.9308 | 93.08% |
| Skin irritation | - | 0.5337 | 53.37% |
| Skin corrosion | - | 0.9217 | 92.17% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5787 | 57.87% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7804 | 78.04% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.6461 | 64.61% |
| Acute Oral Toxicity (c) | III | 0.5068 | 50.68% |
| Estrogen receptor binding | + | 0.5820 | 58.20% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.6563 | 65.63% |
| Glucocorticoid receptor binding | + | 0.7110 | 71.10% |
| Aromatase binding | + | 0.6783 | 67.83% |
| PPAR gamma | + | 0.7285 | 72.85% |
| Honey bee toxicity | - | 0.9365 | 93.65% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.7353 | 73.53% |
| Fish aquatic toxicity | + | 0.9929 | 99.29% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.19% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.81% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.59% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.56% | 90.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.78% | 89.63% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.00% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.99% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.98% | 96.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.97% | 85.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.73% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.88% | 94.73% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.77% | 96.90% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.13% | 96.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.13% | 92.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.47% | 95.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.48% | 92.86% |
| CHEMBL240 | Q12809 | HERG | 82.92% | 89.76% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.69% | 92.88% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.97% | 94.33% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.91% | 97.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.74% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.88% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.34% | 92.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.11% | 93.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.05% | 85.30% |
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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| PubChem | 5283223 |
| LOTUS | LTS0011506 |
| wikiData | Q104969828 |