CID 162961773
| Internal ID | 79214ecb-7532-47c4-a098-79d25f25d321 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C54H76N2O10/c1-26-44-39(64-52(26)14-12-45(3,4)66-52)24-51(50(44,9)61)30-11-10-28-16-34-36(22-47(28,6)31(30)19-41(51)59)56-35-17-29-18-38(57)43-32(48(29,7)23-37(35)55-34)20-40(58)49(8)33(43)21-42-54(49,62)27(2)53(65-42)15-13-46(5,60)25-63-53/h21,26-32,38-40,42-44,57-58,60-62H,10-20,22-25H2,1-9H3/t26-,27-,28-,29+,30-,31-,32+,38+,39-,40+,42+,43+,44-,46-,47+,48+,49-,50-,51+,52-,53-,54-/m1/s1 |
| InChI Key | FHCSEAYKGLTPDJ-IDDBPQAKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H76N2O10 |
| Molecular Weight | 913.20 g/mol |
| Exact Mass | 912.54999663 g/mol |
| Topological Polar Surface Area (TPSA) | 181.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 5.73 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9876 | 98.76% |
| Caco-2 | - | 0.8578 | 85.78% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5218 | 52.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8365 | 83.65% |
| OATP1B3 inhibitior | + | 0.9300 | 93.00% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9545 | 95.45% |
| P-glycoprotein inhibitior | + | 0.7531 | 75.31% |
| P-glycoprotein substrate | + | 0.7797 | 77.97% |
| CYP3A4 substrate | + | 0.7541 | 75.41% |
| CYP2C9 substrate | - | 0.8111 | 81.11% |
| CYP2D6 substrate | - | 0.8265 | 82.65% |
| CYP3A4 inhibition | - | 0.8767 | 87.67% |
| CYP2C9 inhibition | - | 0.8640 | 86.40% |
| CYP2C19 inhibition | - | 0.8764 | 87.64% |
| CYP2D6 inhibition | - | 0.8948 | 89.48% |
| CYP1A2 inhibition | - | 0.5243 | 52.43% |
| CYP2C8 inhibition | + | 0.7663 | 76.63% |
| CYP inhibitory promiscuity | - | 0.7819 | 78.19% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5221 | 52.21% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9025 | 90.25% |
| Skin irritation | - | 0.6847 | 68.47% |
| Skin corrosion | - | 0.9294 | 92.94% |
| Ames mutagenesis | - | 0.6274 | 62.74% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6473 | 64.73% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8282 | 82.82% |
| Respiratory toxicity | + | 0.9556 | 95.56% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.7898 | 78.98% |
| Acute Oral Toxicity (c) | III | 0.6563 | 65.63% |
| Estrogen receptor binding | + | 0.7943 | 79.43% |
| Androgen receptor binding | + | 0.7785 | 77.85% |
| Thyroid receptor binding | + | 0.5808 | 58.08% |
| Glucocorticoid receptor binding | + | 0.7830 | 78.30% |
| Aromatase binding | + | 0.6537 | 65.37% |
| PPAR gamma | + | 0.8090 | 80.90% |
| Honey bee toxicity | - | 0.6700 | 67.00% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9576 | 95.76% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.59% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.26% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.51% | 99.23% |
| CHEMBL204 | P00734 | Thrombin | 91.69% | 96.01% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.21% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.59% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.13% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.62% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.89% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.70% | 97.09% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 86.67% | 96.39% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.38% | 92.94% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.29% | 96.90% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 85.27% | 98.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.13% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.77% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.45% | 95.38% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.21% | 96.43% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.69% | 98.46% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.37% | 98.95% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 82.09% | 95.00% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 81.04% | 98.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.91% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.70% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.14% | 82.69% |
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 | 162961773 |
| LOTUS | LTS0055892 |
| wikiData | Q104995180 |