2-(1-Methylethylidene)pentanedioic acid
| Internal ID | 47a91cc8-5238-4c47-95d9-674b0df22f45 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | 2-propan-2-ylidenepentanedioic acid |
| SMILES (Canonical) | CC(=C(CCC(=O)O)C(=O)O)C |
| SMILES (Isomeric) | CC(=C(CCC(=O)O)C(=O)O)C |
| InChI | InChI=1S/C8H12O4/c1-5(2)6(8(11)12)3-4-7(9)10/h3-4H2,1-2H3,(H,9,10)(H,11,12) |
| InChI Key | FMLQKYAZHSLEKX-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C8H12O4 |
| Molecular Weight | 172.18 g/mol |
| Exact Mass | 172.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.27 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| CHEMBL449557 |
| SCHEMBL8327391 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9177 | 91.77% |
| Caco-2 | + | 0.6552 | 65.52% |
| Blood Brain Barrier | + | 0.6355 | 63.55% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6676 | 66.76% |
| OATP2B1 inhibitior | - | 0.8514 | 85.14% |
| OATP1B1 inhibitior | + | 0.9202 | 92.02% |
| OATP1B3 inhibitior | + | 0.9359 | 93.59% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9739 | 97.39% |
| P-glycoprotein inhibitior | - | 0.9791 | 97.91% |
| P-glycoprotein substrate | - | 0.9593 | 95.93% |
| CYP3A4 substrate | - | 0.7092 | 70.92% |
| CYP2C9 substrate | + | 0.6145 | 61.45% |
| CYP2D6 substrate | - | 0.9169 | 91.69% |
| CYP3A4 inhibition | - | 0.9381 | 93.81% |
| CYP2C9 inhibition | - | 0.8976 | 89.76% |
| CYP2C19 inhibition | - | 0.9432 | 94.32% |
| CYP2D6 inhibition | - | 0.9241 | 92.41% |
| CYP1A2 inhibition | - | 0.8536 | 85.36% |
| CYP2C8 inhibition | - | 0.9851 | 98.51% |
| CYP inhibitory promiscuity | - | 0.9552 | 95.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6615 | 66.15% |
| Carcinogenicity (trinary) | Non-required | 0.7511 | 75.11% |
| Eye corrosion | - | 0.6475 | 64.75% |
| Eye irritation | + | 0.9944 | 99.44% |
| Skin irritation | - | 0.6706 | 67.06% |
| Skin corrosion | - | 0.5846 | 58.46% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6780 | 67.80% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.5540 | 55.40% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | - | 0.8044 | 80.44% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6066 | 60.66% |
| Acute Oral Toxicity (c) | III | 0.6829 | 68.29% |
| Estrogen receptor binding | - | 0.8858 | 88.58% |
| Androgen receptor binding | - | 0.8853 | 88.53% |
| Thyroid receptor binding | - | 0.8829 | 88.29% |
| Glucocorticoid receptor binding | - | 0.7485 | 74.85% |
| Aromatase binding | - | 0.9059 | 90.59% |
| PPAR gamma | - | 0.8899 | 88.99% |
| Honey bee toxicity | - | 0.9814 | 98.14% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.8700 | 87.00% |
| Fish aquatic toxicity | + | 0.9014 | 90.14% |
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 | 90.70% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.81% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.22% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.24% | 99.17% |
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 | 11829911 |
| LOTUS | LTS0145293 |
| wikiData | Q104166532 |