(2S,3R,4S)-3-hydroxy-6-[[(E,2R,3R)-3-hydroxy-2,4-dimethylhept-4-enoyl]amino]-2,4-dimethyl-5-oxohexanoic acid
| Internal ID | e0802447-8491-4b84-993b-10df58059868 |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives |
| IUPAC Name | (2S,3R,4S)-3-hydroxy-6-[[(E,2R,3R)-3-hydroxy-2,4-dimethylhept-4-enoyl]amino]-2,4-dimethyl-5-oxohexanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H29NO6/c1-6-7-9(2)14(20)11(4)16(22)18-8-13(19)10(3)15(21)12(5)17(23)24/h7,10-12,14-15,20-21H,6,8H2,1-5H3,(H,18,22)(H,23,24)/b9-7+/t10-,11-,12+,14+,15-/m1/s1 |
| InChI Key | JNKVBUQSDAHKDQ-LUWUGXAHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H29NO6 |
| Molecular Weight | 343.40 g/mol |
| Exact Mass | 343.19948764 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.74 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S)-3-hydroxy-6-[[(E,2R,3R)-3-hydroxy-2,4-dimethylhept-4-enoyl]amino]-2,4-dimethyl-5-oxohexanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3f0be0f0-8550-11ee-9f3b-3385f2b939a6.jpg "2D Structure of (2S,3R,4S)-3-hydroxy-6-[[(E,2R,3R)-3-hydroxy-2,4-dimethylhept-4-enoyl]amino]-2,4-dimethyl-5-oxohexanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6863 | 68.63% |
| Caco-2 | + | 0.6190 | 61.90% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7523 | 75.23% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.9139 | 91.39% |
| OATP1B3 inhibitior | + | 0.9322 | 93.22% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7522 | 75.22% |
| P-glycoprotein inhibitior | - | 0.8312 | 83.12% |
| P-glycoprotein substrate | - | 0.6588 | 65.88% |
| CYP3A4 substrate | - | 0.5737 | 57.37% |
| CYP2C9 substrate | + | 0.6012 | 60.12% |
| CYP2D6 substrate | - | 0.8603 | 86.03% |
| CYP3A4 inhibition | - | 0.9261 | 92.61% |
| CYP2C9 inhibition | - | 0.8254 | 82.54% |
| CYP2C19 inhibition | - | 0.7917 | 79.17% |
| CYP2D6 inhibition | - | 0.8883 | 88.83% |
| CYP1A2 inhibition | - | 0.8266 | 82.66% |
| CYP2C8 inhibition | - | 0.9101 | 91.01% |
| CYP inhibitory promiscuity | - | 0.8441 | 84.41% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7849 | 78.49% |
| Carcinogenicity (trinary) | Non-required | 0.6141 | 61.41% |
| Eye corrosion | - | 0.9779 | 97.79% |
| Eye irritation | - | 0.9572 | 95.72% |
| Skin irritation | - | 0.7597 | 75.97% |
| Skin corrosion | - | 0.9553 | 95.53% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6222 | 62.22% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.5575 | 55.75% |
| skin sensitisation | - | 0.8969 | 89.69% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.8222 | 82.22% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6787 | 67.87% |
| Acute Oral Toxicity (c) | III | 0.6307 | 63.07% |
| Estrogen receptor binding | - | 0.6126 | 61.26% |
| Androgen receptor binding | - | 0.6269 | 62.69% |
| Thyroid receptor binding | - | 0.4885 | 48.85% |
| Glucocorticoid receptor binding | - | 0.5815 | 58.15% |
| Aromatase binding | - | 0.5445 | 54.45% |
| PPAR gamma | - | 0.6580 | 65.80% |
| Honey bee toxicity | - | 0.8909 | 89.09% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.5865 | 58.65% |
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 | 96.84% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.31% | 90.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.16% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.13% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.96% | 94.45% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.25% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.46% | 93.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.98% | 85.14% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.83% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.76% | 96.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.56% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.07% | 99.17% |
| CHEMBL3308 | P55212 | Caspase-6 | 82.56% | 97.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.77% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.27% | 94.73% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.11% | 100.00% |
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 | 162938004 |
| LOTUS | LTS0252094 |
| wikiData | Q105131980 |