4-Acetyloxy-2-amino-3,5,14-trihydroxyicos-6-enoic acid
| Internal ID | f33e794d-0c32-4888-b5bc-5157a9a6c2a3 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 4-acetyloxy-2-amino-3,5,14-trihydroxyicos-6-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H41NO7/c1-3-4-5-10-13-17(25)14-11-8-6-7-9-12-15-18(26)21(30-16(2)24)20(27)19(23)22(28)29/h12,15,17-21,25-27H,3-11,13-14,23H2,1-2H3,(H,28,29) |
| InChI Key | OOEOVXMORBPOKC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H41NO7 |
| Molecular Weight | 431.60 g/mol |
| Exact Mass | 431.28830265 g/mol |
| Topological Polar Surface Area (TPSA) | 150.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 2.28 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 18 |
| DTXSID501318554 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6708 | 67.08% |
| Caco-2 | - | 0.8719 | 87.19% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6292 | 62.92% |
| OATP2B1 inhibitior | - | 0.7179 | 71.79% |
| OATP1B1 inhibitior | + | 0.8951 | 89.51% |
| OATP1B3 inhibitior | + | 0.9178 | 91.78% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9338 | 93.38% |
| BSEP inhibitior | - | 0.8168 | 81.68% |
| P-glycoprotein inhibitior | - | 0.6528 | 65.28% |
| P-glycoprotein substrate | - | 0.7677 | 76.77% |
| CYP3A4 substrate | + | 0.5246 | 52.46% |
| CYP2C9 substrate | - | 0.8090 | 80.90% |
| CYP2D6 substrate | - | 0.8135 | 81.35% |
| CYP3A4 inhibition | - | 0.7530 | 75.30% |
| CYP2C9 inhibition | - | 0.8202 | 82.02% |
| CYP2C19 inhibition | - | 0.8225 | 82.25% |
| CYP2D6 inhibition | - | 0.8233 | 82.33% |
| CYP1A2 inhibition | - | 0.5281 | 52.81% |
| CYP2C8 inhibition | - | 0.6721 | 67.21% |
| CYP inhibitory promiscuity | - | 0.9312 | 93.12% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6356 | 63.56% |
| Eye corrosion | - | 0.9813 | 98.13% |
| Eye irritation | - | 0.9294 | 92.94% |
| Skin irritation | - | 0.8482 | 84.82% |
| Skin corrosion | - | 0.9608 | 96.08% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3623 | 36.23% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.5198 | 51.98% |
| skin sensitisation | - | 0.8788 | 87.88% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.7633 | 76.33% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.4814 | 48.14% |
| Acute Oral Toxicity (c) | III | 0.6175 | 61.75% |
| Estrogen receptor binding | + | 0.5396 | 53.96% |
| Androgen receptor binding | - | 0.7401 | 74.01% |
| Thyroid receptor binding | - | 0.5935 | 59.35% |
| Glucocorticoid receptor binding | + | 0.5956 | 59.56% |
| Aromatase binding | - | 0.6439 | 64.39% |
| PPAR gamma | + | 0.5722 | 57.22% |
| Honey bee toxicity | - | 0.9198 | 91.98% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5960 | 59.60% |
| Fish aquatic toxicity | + | 0.8848 | 88.48% |
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 | 97.72% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.70% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.34% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.33% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.24% | 93.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.30% | 92.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.18% | 90.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.62% | 92.86% |
| CHEMBL236 | P41143 | Delta opioid receptor | 91.17% | 99.35% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.22% | 89.63% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.02% | 100.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.85% | 95.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.41% | 96.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.32% | 95.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.38% | 91.11% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 86.04% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.72% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.37% | 93.31% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.15% | 82.50% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 83.64% | 92.32% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.09% | 94.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.00% | 97.21% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.29% | 97.93% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.09% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.19% | 94.45% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.47% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.39% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.25% | 94.73% |
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 | 196633 |
| LOTUS | LTS0169643 |
| wikiData | Q104193560 |