8-Amino-2-methyl-7-oxononanoic acid
| Internal ID | 7f6781d7-705c-489f-abb1-76398d229220 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | 8-amino-2-methyl-7-oxononanoic acid |
| SMILES (Canonical) | CC(CCCCC(=O)C(C)N)C(=O)O |
| SMILES (Isomeric) | CC(CCCCC(=O)C(C)N)C(=O)O |
| InChI | InChI=1S/C10H19NO3/c1-7(10(13)14)5-3-4-6-9(12)8(2)11/h7-8H,3-6,11H2,1-2H3,(H,13,14) |
| InChI Key | YBWPFLPQZXWNNM-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H19NO3 |
| Molecular Weight | 201.26 g/mol |
| Exact Mass | 201.13649347 g/mol |
| Topological Polar Surface Area (TPSA) | 80.40 Ų |
| XlogP | -1.60 |
| Atomic LogP (AlogP) | 1.18 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| SCHEMBL4098284 |
| PD183244 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9212 | 92.12% |
| Caco-2 | - | 0.6022 | 60.22% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6959 | 69.59% |
| OATP2B1 inhibitior | - | 0.8424 | 84.24% |
| OATP1B1 inhibitior | + | 0.9425 | 94.25% |
| OATP1B3 inhibitior | + | 0.9503 | 95.03% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9623 | 96.23% |
| P-glycoprotein inhibitior | - | 0.9823 | 98.23% |
| P-glycoprotein substrate | - | 0.9043 | 90.43% |
| CYP3A4 substrate | - | 0.6996 | 69.96% |
| CYP2C9 substrate | + | 0.6276 | 62.76% |
| CYP2D6 substrate | - | 0.7966 | 79.66% |
| CYP3A4 inhibition | - | 0.9085 | 90.85% |
| CYP2C9 inhibition | - | 0.9327 | 93.27% |
| CYP2C19 inhibition | - | 0.9438 | 94.38% |
| CYP2D6 inhibition | - | 0.9268 | 92.68% |
| CYP1A2 inhibition | - | 0.6579 | 65.79% |
| CYP2C8 inhibition | - | 0.9900 | 99.00% |
| CYP inhibitory promiscuity | - | 0.9640 | 96.40% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7823 | 78.23% |
| Carcinogenicity (trinary) | Non-required | 0.6384 | 63.84% |
| Eye corrosion | - | 0.9632 | 96.32% |
| Eye irritation | - | 0.8366 | 83.66% |
| Skin irritation | - | 0.8458 | 84.58% |
| Skin corrosion | - | 0.8252 | 82.52% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7923 | 79.23% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8851 | 88.51% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.7269 | 72.69% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7725 | 77.25% |
| Acute Oral Toxicity (c) | III | 0.8040 | 80.40% |
| Estrogen receptor binding | - | 0.8474 | 84.74% |
| Androgen receptor binding | - | 0.8225 | 82.25% |
| Thyroid receptor binding | - | 0.7884 | 78.84% |
| Glucocorticoid receptor binding | - | 0.8704 | 87.04% |
| Aromatase binding | - | 0.7567 | 75.67% |
| PPAR gamma | - | 0.7090 | 70.90% |
| Honey bee toxicity | - | 0.9757 | 97.57% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.8900 | 89.00% |
| Fish aquatic toxicity | - | 0.4267 | 42.67% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase |
300 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.09% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.77% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.61% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.62% | 99.17% |
| CHEMBL236 | P41143 | Delta opioid receptor | 87.08% | 99.35% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.06% | 96.47% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.14% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.54% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.02% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.25% | 96.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.37% | 97.29% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.79% | 93.31% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.02% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 54500204 |
| LOTUS | LTS0004646 |
| wikiData | Q104201545 |