Punaglandin 5
| Internal ID | 3591b34e-1d35-4594-b94e-60aadc003bf0 |
| 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-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-yl]heptanoate |
| SMILES (Canonical) | CCC=CCC=CCC1(C=C(C(=O)C1CC(C(CCCC(=O)OC)OC(=O)C)OC(=O)C)Cl)O |
| SMILES (Isomeric) | CC/C=C\C/C=C\C[C@]1(C=C(C(=O)[C@@H]1C[C@@H]([C@H](CCCC(=O)OC)OC(=O)C)OC(=O)C)Cl)O |
| InChI | InChI=1S/C25H35ClO8/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/h6-7,9-10,16,19,21-22,31H,5,8,11-15H2,1-4H3/b7-6-,10-9-/t19-,21-,22-,25+/m0/s1 |
| InChI Key | OUCCQDGSWWWATF-SBKZQHHZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H35ClO8 |
| Molecular Weight | 499.00 g/mol |
| Exact Mass | 498.2020458 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.94 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| methyl 5S,6S-diacetoxy-9-oxo-10-chloro-12S-hydroxy-10E,14Z,17Z-prostatrienoate-cyclo[8R,12S] |
| methyl (5S,6S)-5,6-diacetyloxy-7-[(1R,2S)-4-chloro-2-hydroxy-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-yl]heptanoate |
| methyl (5S,6S)-5,6-diacetyloxy-7-((1R,2S)-4-chloro-2-hydroxy-2-((2Z,5Z)-octa-2,5-dienyl)-5-oxocyclopent-3-en-1-yl)heptanoate |
| methyl 5S,6S-diacetoxy-9-oxo-10-chloro-12S-hydroxy-10E,14Z,17Z-prostatrienoate-cyclo(8R,12S) |
| RefChem:177251 |
| LMFA03120041 |
| CHEBI:185893 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | - | 0.7441 | 74.41% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8132 | 81.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8261 | 82.61% |
| OATP1B3 inhibitior | + | 0.8720 | 87.20% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9847 | 98.47% |
| P-glycoprotein inhibitior | + | 0.8116 | 81.16% |
| P-glycoprotein substrate | + | 0.5864 | 58.64% |
| CYP3A4 substrate | + | 0.6628 | 66.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9013 | 90.13% |
| CYP3A4 inhibition | - | 0.9416 | 94.16% |
| CYP2C9 inhibition | - | 0.8040 | 80.40% |
| CYP2C19 inhibition | - | 0.7831 | 78.31% |
| CYP2D6 inhibition | - | 0.9035 | 90.35% |
| CYP1A2 inhibition | - | 0.8905 | 89.05% |
| CYP2C8 inhibition | + | 0.4610 | 46.10% |
| CYP inhibitory promiscuity | - | 0.9687 | 96.87% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8020 | 80.20% |
| Carcinogenicity (trinary) | Non-required | 0.6146 | 61.46% |
| Eye corrosion | - | 0.9826 | 98.26% |
| Eye irritation | - | 0.9646 | 96.46% |
| Skin irritation | - | 0.5770 | 57.70% |
| Skin corrosion | - | 0.9301 | 93.01% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7597 | 75.97% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5567 | 55.67% |
| skin sensitisation | - | 0.7981 | 79.81% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.7074 | 70.74% |
| Acute Oral Toxicity (c) | III | 0.4121 | 41.21% |
| Estrogen receptor binding | + | 0.7610 | 76.10% |
| Androgen receptor binding | - | 0.5213 | 52.13% |
| Thyroid receptor binding | + | 0.5629 | 56.29% |
| Glucocorticoid receptor binding | + | 0.7978 | 79.78% |
| Aromatase binding | + | 0.5484 | 54.84% |
| PPAR gamma | + | 0.6414 | 64.14% |
| Honey bee toxicity | - | 0.8215 | 82.15% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5252 | 52.52% |
| Fish aquatic toxicity | + | 0.9803 | 98.03% |
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 | 97.51% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.20% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.54% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.00% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.97% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.71% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.68% | 96.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.35% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.21% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.68% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.75% | 93.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.95% | 96.90% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.90% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.51% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.16% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.71% | 94.33% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.01% | 95.00% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 80.22% | 97.78% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.03% | 92.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 5283256 |
| LOTUS | LTS0087968 |
| wikiData | Q76293859 |