[(2S)-2-[(5Z,8Z,10E,12R,13S,14Z,17Z)-12,13-dihydroxyicosa-5,8,10,14,17-pentaenoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5Z,8Z,10E,12R,13S,14Z,17Z)-12,13-dihydroxyicosa-5,8,10,14,17-pentaenoate
| Internal ID | 681de347-75c9-41a9-a11a-b1e99f2b0006 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Other hydroxyeicosapolyenoic acids |
| IUPAC Name | [(2S)-2-[(5Z,8Z,10E,12R,13S,14Z,17Z)-12,13-dihydroxyicosa-5,8,10,14,17-pentaenoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5Z,8Z,10E,12R,13S,14Z,17Z)-12,13-dihydroxyicosa-5,8,10,14,17-pentaenoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C49H74O14/c1-3-5-7-17-23-29-39(51)41(53)31-25-19-13-9-11-15-21-27-33-44(55)60-36-38(37-61-49-48(59)47(58)46(57)43(35-50)63-49)62-45(56)34-28-22-16-12-10-14-20-26-32-42(54)40(52)30-24-18-8-6-4-2/h5-8,11-16,19-20,23-26,29-32,38-43,46-54,57-59H,3-4,9-10,17-18,21-22,27-28,33-37H2,1-2H3/b7-5-,8-6-,15-11-,16-12-,19-13-,20-14-,29-23-,30-24-,31-25+,32-26+/t38-,39+,40+,41-,42-,43-,46+,47+,48-,49-/m1/s1 |
| InChI Key | CUKCBVZUOOQCCE-BMEGPITMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C49H74O14 |
| Molecular Weight | 887.10 g/mol |
| Exact Mass | 886.50785703 g/mol |
| Topological Polar Surface Area (TPSA) | 233.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.98 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 33 |
| There are no found synonyms. |
![2D Structure of [(2S)-2-[(5Z,8Z,10E,12R,13S,14Z,17Z)-12,13-dihydroxyicosa-5,8,10,14,17-pentaenoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5Z,8Z,10E,12R,13S,14Z,17Z)-12,13-dihydroxyicosa-5,8,10,14,17-pentaenoate](https://plantaedb.com/storage/docs/compounds/2023/11/72c337d0-8118-11ee-9696-5f880b83f087.jpg "2D Structure of [(2S)-2-[(5Z,8Z,10E,12R,13S,14Z,17Z)-12,13-dihydroxyicosa-5,8,10,14,17-pentaenoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5Z,8Z,10E,12R,13S,14Z,17Z)-12,13-dihydroxyicosa-5,8,10,14,17-pentaenoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8101 | 81.01% |
| Caco-2 | - | 0.8616 | 86.16% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.9009 | 90.09% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.7086 | 70.86% |
| OATP1B3 inhibitior | + | 0.9343 | 93.43% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9934 | 99.34% |
| P-glycoprotein inhibitior | + | 0.7325 | 73.25% |
| P-glycoprotein substrate | - | 0.6388 | 63.88% |
| CYP3A4 substrate | + | 0.6602 | 66.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8868 | 88.68% |
| CYP3A4 inhibition | - | 0.8445 | 84.45% |
| CYP2C9 inhibition | - | 0.9017 | 90.17% |
| CYP2C19 inhibition | - | 0.7957 | 79.57% |
| CYP2D6 inhibition | - | 0.9029 | 90.29% |
| CYP1A2 inhibition | - | 0.8928 | 89.28% |
| CYP2C8 inhibition | + | 0.4703 | 47.03% |
| CYP inhibitory promiscuity | - | 0.9532 | 95.32% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7727 | 77.27% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9020 | 90.20% |
| Skin irritation | - | 0.8335 | 83.35% |
| Skin corrosion | - | 0.9672 | 96.72% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8426 | 84.26% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.7574 | 75.74% |
| skin sensitisation | - | 0.9097 | 90.97% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7816 | 78.16% |
| Acute Oral Toxicity (c) | III | 0.6501 | 65.01% |
| Estrogen receptor binding | + | 0.7754 | 77.54% |
| Androgen receptor binding | - | 0.4892 | 48.92% |
| Thyroid receptor binding | + | 0.5206 | 52.06% |
| Glucocorticoid receptor binding | + | 0.5782 | 57.82% |
| Aromatase binding | - | 0.5469 | 54.69% |
| PPAR gamma | + | 0.6953 | 69.53% |
| Honey bee toxicity | - | 0.7725 | 77.25% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.7667 | 76.67% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.65% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.22% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.39% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 92.42% | 92.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.50% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.90% | 91.11% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.86% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.11% | 96.61% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 85.18% | 92.32% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.70% | 93.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.60% | 94.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.52% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.34% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.50% | 97.09% |
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 | 162949233 |
| LOTUS | LTS0013986 |
| wikiData | Q104970326 |