7-[3-Hydroxy-5-oxo-2-(3-oxooct-1-enyl)cyclopentyl]hept-5-enoic acid
| Internal ID | 0af8f7cd-8481-432d-930f-caa56347b994 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | 7-[3-hydroxy-5-oxo-2-(3-oxooct-1-enyl)cyclopentyl]hept-5-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25) |
| InChI Key | YRTJDWROBKPZNV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O5 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 91.70 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.46 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| 7-[3-hydroxy-5-oxo-2-(3-oxooct-1-enyl)cyclopentyl]hept-5-enoic acid |
| PD039110 |
| 11-hydroxy-9,15-dioxoprosta-5,13-dien-1-oic acid |
![2D Structure of 7-[3-Hydroxy-5-oxo-2-(3-oxooct-1-enyl)cyclopentyl]hept-5-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/11-hydroxy-915-dioxoprosta-513-dien-1-oic-acid.jpg "2D Structure of 7-[3-Hydroxy-5-oxo-2-(3-oxooct-1-enyl)cyclopentyl]hept-5-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9681 | 96.81% |
| Caco-2 | - | 0.8003 | 80.03% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8162 | 81.62% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.8019 | 80.19% |
| OATP1B3 inhibitior | + | 0.9430 | 94.30% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6494 | 64.94% |
| P-glycoprotein inhibitior | - | 0.7660 | 76.60% |
| P-glycoprotein substrate | - | 0.6005 | 60.05% |
| CYP3A4 substrate | + | 0.5774 | 57.74% |
| CYP2C9 substrate | - | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.9037 | 90.37% |
| CYP3A4 inhibition | - | 0.8309 | 83.09% |
| CYP2C9 inhibition | - | 0.9502 | 95.02% |
| CYP2C19 inhibition | - | 0.9025 | 90.25% |
| CYP2D6 inhibition | - | 0.9231 | 92.31% |
| CYP1A2 inhibition | - | 0.9045 | 90.45% |
| CYP2C8 inhibition | - | 0.8168 | 81.68% |
| CYP inhibitory promiscuity | - | 0.9725 | 97.25% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.7224 | 72.24% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9500 | 95.00% |
| Skin irritation | + | 0.5568 | 55.68% |
| Skin corrosion | - | 0.8674 | 86.74% |
| Ames mutagenesis | - | 0.8554 | 85.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6675 | 66.75% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.7862 | 78.62% |
| skin sensitisation | - | 0.8636 | 86.36% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7947 | 79.47% |
| Acute Oral Toxicity (c) | III | 0.6983 | 69.83% |
| Estrogen receptor binding | + | 0.7524 | 75.24% |
| Androgen receptor binding | + | 0.7141 | 71.41% |
| Thyroid receptor binding | - | 0.6188 | 61.88% |
| Glucocorticoid receptor binding | + | 0.7543 | 75.43% |
| Aromatase binding | - | 0.7808 | 78.08% |
| PPAR gamma | + | 0.5930 | 59.30% |
| Honey bee toxicity | - | 0.9383 | 93.83% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9878 | 98.78% |
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 | 98.11% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.33% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.88% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.58% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.37% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.09% | 92.08% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 89.13% | 97.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 88.73% | 95.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.33% | 95.56% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 88.10% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.90% | 99.23% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 85.16% | 95.71% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.86% | 98.03% |
| CHEMBL1881 | P43116 | Prostanoid EP2 receptor | 84.58% | 93.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.82% | 97.05% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.76% | 96.61% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.43% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.03% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.46% | 89.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.32% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.00% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 1441 |
| LOTUS | LTS0218849 |
| wikiData | Q105353071 |