Punaglandin 6
| Internal ID | bfcf5f39-b01f-4cd5-ba58-535321d5d935 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Clavulones and derivatives |
| IUPAC Name | methyl (5S,6S)-5,6-diacetyloxy-7-[(1R,2S)-4-chloro-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H37ClO8/c1-5-6-7-8-9-10-14-25(31)16-20(26)24(30)19(25)15-22(34-18(3)28)21(33-17(2)27)12-11-13-23(29)32-4/h9-10,16,19,21-22,31H,5-8,11-15H2,1-4H3/b10-9-/t19-,21-,22-,25+/m0/s1 |
| InChI Key | UQSBPTWIGBVTJJ-WRXYSHGISA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C25H37ClO8 |
| Molecular Weight | 501.00 g/mol |
| Exact Mass | 500.2176958 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.16 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 15 |
| methyl 5S,6S-diacetoxy-9-oxo-10-chloro-12S-hydroxy-10E,14Z-prostadienoate-cyclo[8R,12S] |
| LMFA03120043 |
| CHEMBL304706 |
| CHEBI:186010 |
| methyl (5S,6S)-5,6-diacetyloxy-7-[(1R,2S)-4-chloro-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9908 | 99.08% |
| Caco-2 | - | 0.6971 | 69.71% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7888 | 78.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7956 | 79.56% |
| OATP1B3 inhibitior | + | 0.8543 | 85.43% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9488 | 94.88% |
| P-glycoprotein inhibitior | + | 0.7704 | 77.04% |
| P-glycoprotein substrate | + | 0.5943 | 59.43% |
| CYP3A4 substrate | + | 0.6622 | 66.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9013 | 90.13% |
| CYP3A4 inhibition | - | 0.8921 | 89.21% |
| CYP2C9 inhibition | - | 0.7865 | 78.65% |
| CYP2C19 inhibition | - | 0.7966 | 79.66% |
| CYP2D6 inhibition | - | 0.9048 | 90.48% |
| CYP1A2 inhibition | - | 0.8851 | 88.51% |
| CYP2C8 inhibition | + | 0.5233 | 52.33% |
| CYP inhibitory promiscuity | - | 0.9688 | 96.88% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7920 | 79.20% |
| Carcinogenicity (trinary) | Non-required | 0.6147 | 61.47% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.9545 | 95.45% |
| Skin irritation | - | 0.5376 | 53.76% |
| Skin corrosion | - | 0.9231 | 92.31% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3706 | 37.06% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8048 | 80.48% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.7577 | 75.77% |
| Acute Oral Toxicity (c) | III | 0.3800 | 38.00% |
| Estrogen receptor binding | + | 0.6385 | 63.85% |
| Androgen receptor binding | + | 0.5402 | 54.02% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7902 | 79.02% |
| Aromatase binding | - | 0.4896 | 48.96% |
| PPAR gamma | + | 0.5695 | 56.95% |
| Honey bee toxicity | - | 0.8436 | 84.36% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6878 | 68.78% |
| Fish aquatic toxicity | + | 0.9905 | 99.05% |
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 | 98.34% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.26% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.73% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.92% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.13% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.03% | 96.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.99% | 98.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.90% | 93.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.12% | 89.34% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.99% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.97% | 92.86% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.87% | 97.25% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.74% | 96.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.29% | 96.90% |
| CHEMBL240 | Q12809 | HERG | 86.76% | 89.76% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 86.23% | 85.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.00% | 91.19% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.14% | 92.50% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.97% | 95.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.46% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.75% | 94.33% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.73% | 92.88% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.59% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.51% | 86.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.49% | 92.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.02% | 97.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 5283258 |
| LOTUS | LTS0023635 |
| wikiData | Q76293867 |