2-Amino-9-hydroxy-8-oxodecanoic acid
| Internal ID | afeecdad-bdb4-4317-8a09-d4bc2411cbf4 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids |
| IUPAC Name | 2-amino-9-hydroxy-8-oxodecanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H19NO4/c1-7(12)9(13)6-4-2-3-5-8(11)10(14)15/h7-8,12H,2-6,11H2,1H3,(H,14,15) |
| InChI Key | KCGVAIKSXYUPFM-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H19NO4 |
| Molecular Weight | 217.26 g/mol |
| Exact Mass | 217.13140809 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | -2.30 |
| Atomic LogP (AlogP) | 0.30 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7415 | 74.15% |
| Caco-2 | - | 0.7811 | 78.11% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6140 | 61.40% |
| OATP2B1 inhibitior | - | 0.8456 | 84.56% |
| OATP1B1 inhibitior | + | 0.9575 | 95.75% |
| OATP1B3 inhibitior | + | 0.9458 | 94.58% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9362 | 93.62% |
| P-glycoprotein inhibitior | - | 0.9659 | 96.59% |
| P-glycoprotein substrate | - | 0.9211 | 92.11% |
| CYP3A4 substrate | - | 0.6519 | 65.19% |
| CYP2C9 substrate | - | 0.5976 | 59.76% |
| CYP2D6 substrate | - | 0.7813 | 78.13% |
| CYP3A4 inhibition | - | 0.9598 | 95.98% |
| CYP2C9 inhibition | - | 0.9530 | 95.30% |
| CYP2C19 inhibition | - | 0.9502 | 95.02% |
| CYP2D6 inhibition | - | 0.9462 | 94.62% |
| CYP1A2 inhibition | - | 0.6206 | 62.06% |
| CYP2C8 inhibition | - | 0.9854 | 98.54% |
| CYP inhibitory promiscuity | - | 0.9913 | 99.13% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6631 | 66.31% |
| Eye corrosion | - | 0.9757 | 97.57% |
| Eye irritation | - | 0.8294 | 82.94% |
| Skin irritation | - | 0.8384 | 83.84% |
| Skin corrosion | - | 0.7981 | 79.81% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7521 | 75.21% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.7250 | 72.50% |
| skin sensitisation | - | 0.9122 | 91.22% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.7097 | 70.97% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8961 | 89.61% |
| Acute Oral Toxicity (c) | III | 0.6225 | 62.25% |
| Estrogen receptor binding | - | 0.7838 | 78.38% |
| Androgen receptor binding | - | 0.8062 | 80.62% |
| Thyroid receptor binding | - | 0.7477 | 74.77% |
| Glucocorticoid receptor binding | + | 0.6385 | 63.85% |
| Aromatase binding | - | 0.8567 | 85.67% |
| PPAR gamma | - | 0.6266 | 62.66% |
| Honey bee toxicity | - | 0.9855 | 98.55% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.5983 | 59.83% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.32% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.95% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.74% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.78% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.63% | 98.95% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 89.39% | 92.29% |
| CHEMBL1795117 | Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 89.36% | 93.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.25% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.21% | 97.29% |
| CHEMBL236 | P41143 | Delta opioid receptor | 86.75% | 99.35% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.95% | 93.18% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.77% | 97.21% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.24% | 93.31% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.22% | 100.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.81% | 90.24% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.45% | 96.95% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.85% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.45% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.03% | 95.56% |
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 | 15235966 |
| LOTUS | LTS0139313 |
| wikiData | Q105138729 |