CID 163193978
| Internal ID | 3dd819c2-abed-4837-8bdd-0487a128645b |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C54H76N2O8/c1-27-44-40(61-54(27)17-15-47(5,26-57)64-54)20-34-31-12-10-29-18-36-38(23-48(29,6)33(31)21-42(58)50(34,44)8)55-37-19-30-11-13-32-35(49(30,7)24-39(37)56-36)22-43(59)52(32)25-41-45(51(52,9)60)28(2)53(62-41)16-14-46(3,4)63-53/h20,27-33,35,40-42,44-45,57-58,60H,10-19,21-26H2,1-9H3/t27-,28-,29-,30-,31+,32+,33-,35-,40+,41-,42+,44-,45-,47-,48-,49-,50?,51-,52-,53+,54-/m0/s1 |
| InChI Key | ZFHSBZLNCXETTI-LWWIQETHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H76N2O8 |
| Molecular Weight | 881.20 g/mol |
| Exact Mass | 880.56016739 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 7.64 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | - | 0.8546 | 85.46% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5821 | 58.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8322 | 83.22% |
| OATP1B3 inhibitior | + | 0.9182 | 91.82% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9644 | 96.44% |
| P-glycoprotein inhibitior | + | 0.7562 | 75.62% |
| P-glycoprotein substrate | + | 0.7198 | 71.98% |
| CYP3A4 substrate | + | 0.7518 | 75.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8267 | 82.67% |
| CYP3A4 inhibition | - | 0.7017 | 70.17% |
| CYP2C9 inhibition | - | 0.8603 | 86.03% |
| CYP2C19 inhibition | - | 0.8771 | 87.71% |
| CYP2D6 inhibition | - | 0.8956 | 89.56% |
| CYP1A2 inhibition | - | 0.5126 | 51.26% |
| CYP2C8 inhibition | + | 0.7537 | 75.37% |
| CYP inhibitory promiscuity | - | 0.7478 | 74.78% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4795 | 47.95% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9046 | 90.46% |
| Skin irritation | - | 0.6622 | 66.22% |
| Skin corrosion | - | 0.9332 | 93.32% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6600 | 66.00% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5179 | 51.79% |
| skin sensitisation | - | 0.8393 | 83.93% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.5814 | 58.14% |
| Acute Oral Toxicity (c) | III | 0.6634 | 66.34% |
| Estrogen receptor binding | + | 0.8120 | 81.20% |
| Androgen receptor binding | + | 0.7747 | 77.47% |
| Thyroid receptor binding | + | 0.5579 | 55.79% |
| Glucocorticoid receptor binding | + | 0.7828 | 78.28% |
| Aromatase binding | + | 0.6569 | 65.69% |
| PPAR gamma | + | 0.8062 | 80.62% |
| Honey bee toxicity | - | 0.7369 | 73.69% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9417 | 94.17% |
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 | 99.14% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.11% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.96% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.67% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.73% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.43% | 100.00% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 88.80% | 98.46% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.16% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.14% | 86.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.11% | 96.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.20% | 94.45% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.35% | 86.00% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.52% | 100.00% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 84.35% | 98.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 84.25% | 95.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.19% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.18% | 98.95% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.47% | 96.90% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 81.65% | 98.99% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.13% | 92.62% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.99% | 97.33% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 80.53% | 97.53% |
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 | 163193978 |
| LOTUS | LTS0089748 |
| wikiData | Q105374174 |