(3S)-9-methoxy-3-methoxycarbonyl-2-methylidene-9-oxononanoic acid
| Internal ID | 91d061f9-6b70-4946-a1fe-7a73db502925 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | (3S)-9-methoxy-3-methoxycarbonyl-2-methylidene-9-oxononanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H20O6/c1-9(12(15)16)10(13(17)19-3)7-5-4-6-8-11(14)18-2/h10H,1,4-8H2,2-3H3,(H,15,16)/t10-/m0/s1 |
| InChI Key | UYOJPIPBTQKANX-JTQLQIEISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H20O6 |
| Molecular Weight | 272.29 g/mol |
| Exact Mass | 272.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.54 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9066 | 90.66% |
| Caco-2 | + | 0.6402 | 64.02% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8180 | 81.80% |
| OATP2B1 inhibitior | - | 0.8519 | 85.19% |
| OATP1B1 inhibitior | + | 0.9458 | 94.58% |
| OATP1B3 inhibitior | + | 0.9213 | 92.13% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8871 | 88.71% |
| P-glycoprotein inhibitior | - | 0.8830 | 88.30% |
| P-glycoprotein substrate | - | 0.7975 | 79.75% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8847 | 88.47% |
| CYP3A4 inhibition | - | 0.8775 | 87.75% |
| CYP2C9 inhibition | - | 0.9055 | 90.55% |
| CYP2C19 inhibition | - | 0.9188 | 91.88% |
| CYP2D6 inhibition | - | 0.9252 | 92.52% |
| CYP1A2 inhibition | - | 0.8482 | 84.82% |
| CYP2C8 inhibition | - | 0.9025 | 90.25% |
| CYP inhibitory promiscuity | - | 0.9263 | 92.63% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6938 | 69.38% |
| Carcinogenicity (trinary) | Non-required | 0.8032 | 80.32% |
| Eye corrosion | - | 0.7058 | 70.58% |
| Eye irritation | + | 0.8454 | 84.54% |
| Skin irritation | - | 0.6669 | 66.69% |
| Skin corrosion | - | 0.9927 | 99.27% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5895 | 58.95% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5474 | 54.74% |
| skin sensitisation | + | 0.4816 | 48.16% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.8803 | 88.03% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5453 | 54.53% |
| Acute Oral Toxicity (c) | III | 0.5123 | 51.23% |
| Estrogen receptor binding | + | 0.7734 | 77.34% |
| Androgen receptor binding | - | 0.5729 | 57.29% |
| Thyroid receptor binding | - | 0.6535 | 65.35% |
| Glucocorticoid receptor binding | + | 0.7641 | 76.41% |
| Aromatase binding | - | 0.6853 | 68.53% |
| PPAR gamma | - | 0.5828 | 58.28% |
| Honey bee toxicity | - | 0.9348 | 93.48% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5676 | 56.76% |
| Fish aquatic toxicity | + | 0.9811 | 98.11% |
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 | 96.76% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.66% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.28% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.97% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.65% | 91.19% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.89% | 97.29% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.85% | 83.82% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.33% | 95.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.13% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.02% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.19% | 94.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.18% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.10% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.32% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163048415 |
| LOTUS | LTS0229340 |
| wikiData | Q105281755 |