Pgj2
| Internal ID | 092debb0-68e2-4915-a320-0bb06e59f8bf |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | (Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1 |
| InChI Key | UQOQENZZLBSFKO-POPPZSFYSA-N |
| Popularity | 664 references in papers |
| Molecular Formula | C20H30O4 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.06 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| PGJ2 |
| 60203-57-8 |
| 9-Deoxy-delta-9-prostaglandin D2 |
| 9-Deoxy-delta-9-pgd2 |
| CHEBI:27485 |
| 8-epi-15-J2t-IsoP |
| CHEMBL1397260 |
| Prosta-5,9,13-trien-1-oic acid, 15-hydroxy-11-oxo-, (5Z,13E,15S)- |
| 11-oxo-15S-hydroxy-5Z,9,13E-prostatrienoic acid |
| (Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9711 | 97.11% |
| Caco-2 | - | 0.7238 | 72.38% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.8450 | 84.50% |
| OATP2B1 inhibitior | - | 0.8555 | 85.55% |
| OATP1B1 inhibitior | + | 0.6989 | 69.89% |
| OATP1B3 inhibitior | + | 0.9399 | 93.99% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.4885 | 48.85% |
| P-glycoprotein inhibitior | - | 0.7992 | 79.92% |
| P-glycoprotein substrate | - | 0.6893 | 68.93% |
| CYP3A4 substrate | + | 0.5534 | 55.34% |
| CYP2C9 substrate | - | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.9037 | 90.37% |
| CYP3A4 inhibition | - | 0.8693 | 86.93% |
| CYP2C9 inhibition | - | 0.9564 | 95.64% |
| CYP2C19 inhibition | - | 0.9240 | 92.40% |
| CYP2D6 inhibition | - | 0.9210 | 92.10% |
| CYP1A2 inhibition | - | 0.9008 | 90.08% |
| CYP2C8 inhibition | - | 0.7845 | 78.45% |
| CYP inhibitory promiscuity | - | 0.9693 | 96.93% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7513 | 75.13% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9159 | 91.59% |
| Skin irritation | + | 0.5277 | 52.77% |
| Skin corrosion | - | 0.8906 | 89.06% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3776 | 37.76% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8106 | 81.06% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7709 | 77.09% |
| Acute Oral Toxicity (c) | III | 0.7424 | 74.24% |
| Estrogen receptor binding | + | 0.7543 | 75.43% |
| Androgen receptor binding | - | 0.5893 | 58.93% |
| Thyroid receptor binding | - | 0.6172 | 61.72% |
| Glucocorticoid receptor binding | + | 0.7687 | 76.87% |
| Aromatase binding | - | 0.7506 | 75.06% |
| PPAR gamma | - | 0.4855 | 48.55% |
| Honey bee toxicity | - | 0.9556 | 95.56% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9893 | 98.93% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.88% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.68% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.78% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.09% | 97.25% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 91.61% | 97.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.87% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.93% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.67% | 91.11% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 88.21% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.87% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.49% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.24% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.48% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.16% | 96.47% |
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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| There are no matching plants. |
| PubChem | 5280884 |
| LOTUS | LTS0216773 |
| wikiData | Q27088353 |