CID 139589455
| Internal ID | ddcd3395-579c-41ec-b4e6-5a327159480c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | 2-[3,5-dioxo-4-(1,2,3-trihydroxytetradecylidene)oxolan-2-yl]-2-hydroxyacetic acid |
| SMILES (Canonical) | CCCCCCCCCCCC(C(C(=C1C(=O)C(OC1=O)C(C(=O)O)O)O)O)O |
| SMILES (Isomeric) | CCCCCCCCCCCC(C(C(=C1C(=O)C(OC1=O)C(C(=O)O)O)O)O)O |
| InChI | InChI=1S/C20H32O9/c1-2-3-4-5-6-7-8-9-10-11-12(21)14(22)15(23)13-16(24)18(29-20(13)28)17(25)19(26)27/h12,14,17-18,21-23,25H,2-11H2,1H3,(H,26,27) |
| InChI Key | CEQWXQJYDPPTEF-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H32O9 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.20463259 g/mol |
| Topological Polar Surface Area (TPSA) | 162.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 1.38 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 14 |
| CHEBI:226364 |
| 2-[3,5-dioxo-4-(1,2,3-trihydroxytetradecylidene)oxolan-2-yl]-2-hydroxyacetic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8349 | 83.49% |
| Caco-2 | - | 0.8295 | 82.95% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7300 | 73.00% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.9152 | 91.52% |
| OATP1B3 inhibitior | + | 0.9518 | 95.18% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9438 | 94.38% |
| P-glycoprotein inhibitior | - | 0.7216 | 72.16% |
| P-glycoprotein substrate | - | 0.7251 | 72.51% |
| CYP3A4 substrate | + | 0.5065 | 50.65% |
| CYP2C9 substrate | - | 0.7937 | 79.37% |
| CYP2D6 substrate | - | 0.8854 | 88.54% |
| CYP3A4 inhibition | - | 0.7034 | 70.34% |
| CYP2C9 inhibition | - | 0.8545 | 85.45% |
| CYP2C19 inhibition | - | 0.5546 | 55.46% |
| CYP2D6 inhibition | - | 0.8982 | 89.82% |
| CYP1A2 inhibition | - | 0.7849 | 78.49% |
| CYP2C8 inhibition | - | 0.9272 | 92.72% |
| CYP inhibitory promiscuity | - | 0.9423 | 94.23% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6793 | 67.93% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.6645 | 66.45% |
| Skin irritation | + | 0.5216 | 52.16% |
| Skin corrosion | - | 0.9022 | 90.22% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5567 | 55.67% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5050 | 50.50% |
| skin sensitisation | - | 0.8645 | 86.45% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6489 | 64.89% |
| Acute Oral Toxicity (c) | III | 0.4392 | 43.92% |
| Estrogen receptor binding | + | 0.6531 | 65.31% |
| Androgen receptor binding | - | 0.5360 | 53.60% |
| Thyroid receptor binding | - | 0.5807 | 58.07% |
| Glucocorticoid receptor binding | + | 0.6241 | 62.41% |
| Aromatase binding | - | 0.6636 | 66.36% |
| PPAR gamma | + | 0.5416 | 54.16% |
| Honey bee toxicity | - | 0.9736 | 97.36% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.5258 | 52.58% |
| Fish aquatic toxicity | + | 0.9770 | 97.70% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.17% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.16% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.81% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.80% | 93.56% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.76% | 85.94% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.06% | 97.29% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.82% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.97% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.57% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.31% | 95.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.31% | 93.31% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.19% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.01% | 96.47% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.78% | 89.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.46% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.42% | 100.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.10% | 92.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139589455 |
| LOTUS | LTS0188119 |
| wikiData | Q103817661 |