CID 162850602
| Internal ID | 8d6306f0-8bc6-4b7c-9fb7-7b7e224cdb0d |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C55H78N2O10/c1-26-21-54(67-46(26,4)5)27(2)45-40(65-54)24-52(51(45,10)62)31-12-11-29-15-35-37(22-48(29,7)32(31)18-42(52)60)57-36-16-30-17-39(58)44-33(49(30,8)23-38(36)56-35)19-41(59)50(9)34(44)20-43-55(50,63)28(3)53(66-43)14-13-47(6,61)25-64-53/h20,26-33,39-41,43-45,58-59,61-63H,11-19,21-25H2,1-10H3/t26-,27+,28+,29-,30-,31+,32+,33-,39-,40-,41+,43+,44+,45+,47+,48-,49+,50+,51-,52-,53+,54-,55-/m1/s1 |
| InChI Key | CAXQCKNMQDGMFL-DIAHQTNPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C55H78N2O10 |
| Molecular Weight | 927.20 g/mol |
| Exact Mass | 926.56564669 g/mol |
| Topological Polar Surface Area (TPSA) | 181.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 5.97 |
| 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 | - | 0.8592 | 85.92% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5218 | 52.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8270 | 82.70% |
| OATP1B3 inhibitior | + | 0.9300 | 93.00% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9553 | 95.53% |
| P-glycoprotein inhibitior | + | 0.7515 | 75.15% |
| P-glycoprotein substrate | + | 0.8036 | 80.36% |
| CYP3A4 substrate | + | 0.7511 | 75.11% |
| 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 | + | 0.7894 | 78.94% |
| CYP inhibitory promiscuity | - | 0.7819 | 78.19% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5221 | 52.21% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9019 | 90.19% |
| Skin irritation | - | 0.6847 | 68.47% |
| Skin corrosion | - | 0.9294 | 92.94% |
| Ames mutagenesis | - | 0.6444 | 64.44% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6836 | 68.36% |
| 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 | + | 0.7613 | 76.13% |
| Acute Oral Toxicity (c) | III | 0.6563 | 65.63% |
| Estrogen receptor binding | + | 0.7957 | 79.57% |
| Androgen receptor binding | + | 0.7779 | 77.79% |
| Thyroid receptor binding | + | 0.5972 | 59.72% |
| Glucocorticoid receptor binding | + | 0.7937 | 79.37% |
| Aromatase binding | + | 0.6579 | 65.79% |
| PPAR gamma | + | 0.8144 | 81.44% |
| Honey bee toxicity | - | 0.6784 | 67.84% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| 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 | 96.15% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.13% | 96.09% |
| CHEMBL204 | P00734 | Thrombin | 94.52% | 96.01% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.06% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.12% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.42% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.33% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.26% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.82% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.00% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.98% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.91% | 96.90% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 86.08% | 96.39% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.81% | 95.38% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 85.39% | 98.46% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.36% | 92.94% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 85.12% | 98.99% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.77% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.84% | 96.43% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.71% | 95.89% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 81.22% | 98.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.60% | 93.04% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.18% | 94.45% |
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 | 162850602 |
| LOTUS | LTS0117645 |
| wikiData | Q104952026 |