[(2R)-2,3-dihydroxypropyl] (2E,4E,8E,13S)-13-hydroxytetradeca-2,4,8-trienoate
| Internal ID | 5b3005a7-e0eb-4cf0-b67c-c1e09aa48454 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | [(2R)-2,3-dihydroxypropyl] (2E,4E,8E,13S)-13-hydroxytetradeca-2,4,8-trienoate |
| SMILES (Canonical) | CC(CCCC=CCCC=CC=CC(=O)OCC(CO)O)O |
| SMILES (Isomeric) | C[C@@H](CCC/C=C/CC/C=C/C=C/C(=O)OC[C@@H](CO)O)O |
| InChI | InChI=1S/C17H28O5/c1-15(19)11-9-7-5-3-2-4-6-8-10-12-17(21)22-14-16(20)13-18/h3,5-6,8,10,12,15-16,18-20H,2,4,7,9,11,13-14H2,1H3/b5-3+,8-6+,12-10+/t15-,16+/m0/s1 |
| InChI Key | BHJSVLBWFAHTQJ-GBGMZZRTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H28O5 |
| Molecular Weight | 312.40 g/mol |
| Exact Mass | 312.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.88 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 12 |
| ((2R)-2,3-dihydroxypropyl) (2E,4E,8E,13S)-13-hydroxytetradeca-2,4,8-trienoate |
| RefChem:67093 |
| CHEBI:216534 |
![2D Structure of [(2R)-2,3-dihydroxypropyl] (2E,4E,8E,13S)-13-hydroxytetradeca-2,4,8-trienoate](https://plantaedb.com/storage/docs/compounds/2023/11/2r-23-dihydroxypropyl-2e4e8e13s-13-hydroxytetradeca-248-trienoate.jpg "2D Structure of [(2R)-2,3-dihydroxypropyl] (2E,4E,8E,13S)-13-hydroxytetradeca-2,4,8-trienoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8001 | 80.01% |
| Caco-2 | - | 0.6046 | 60.46% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8255 | 82.55% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.9005 | 90.05% |
| OATP1B3 inhibitior | + | 0.9243 | 92.43% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.6132 | 61.32% |
| P-glycoprotein inhibitior | - | 0.7766 | 77.66% |
| P-glycoprotein substrate | - | 0.8052 | 80.52% |
| CYP3A4 substrate | + | 0.5549 | 55.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8902 | 89.02% |
| CYP3A4 inhibition | - | 0.8683 | 86.83% |
| CYP2C9 inhibition | - | 0.8833 | 88.33% |
| CYP2C19 inhibition | - | 0.8837 | 88.37% |
| CYP2D6 inhibition | - | 0.9192 | 91.92% |
| CYP1A2 inhibition | - | 0.6538 | 65.38% |
| CYP2C8 inhibition | - | 0.9382 | 93.82% |
| CYP inhibitory promiscuity | - | 0.9575 | 95.75% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.7325 | 73.25% |
| Eye corrosion | - | 0.9809 | 98.09% |
| Eye irritation | - | 0.8514 | 85.14% |
| Skin irritation | - | 0.8237 | 82.37% |
| Skin corrosion | - | 0.9792 | 97.92% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4496 | 44.96% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8708 | 87.08% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.9830 | 98.30% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6913 | 69.13% |
| Acute Oral Toxicity (c) | IV | 0.7121 | 71.21% |
| Estrogen receptor binding | + | 0.6476 | 64.76% |
| Androgen receptor binding | - | 0.8543 | 85.43% |
| Thyroid receptor binding | + | 0.5249 | 52.49% |
| Glucocorticoid receptor binding | - | 0.5096 | 50.96% |
| Aromatase binding | - | 0.5936 | 59.36% |
| PPAR gamma | + | 0.7340 | 73.40% |
| Honey bee toxicity | - | 0.9025 | 90.25% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.8303 | 83.03% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.14% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.55% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.32% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.78% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.41% | 98.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.75% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.11% | 89.34% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.10% | 98.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.17% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.61% | 94.73% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.93% | 96.47% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.32% | 94.33% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.14% | 87.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101915804 |
| LOTUS | LTS0118031 |
| wikiData | Q77499514 |