5-Methylidenecyclopenta-1,3-diene-1-carboxylic acid
| Internal ID | 2574c463-d879-4650-bd23-4445cf853202 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acids |
| IUPAC Name | 5-methylidenecyclopenta-1,3-diene-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H6O2/c1-5-3-2-4-6(5)7(8)9/h2-4H,1H2,(H,8,9) |
| InChI Key | DULHUHYIIPIGHV-UHFFFAOYSA-N |
| Popularity | 5,868 references in papers |
| Molecular Formula | C7H6O2 |
| Molecular Weight | 122.12 g/mol |
| Exact Mass | 122.036779430 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.12 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| DULHUHYIIPIGHV-UHFFFAOYSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | + | 0.8212 | 82.12% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4910 | 49.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9627 | 96.27% |
| OATP1B3 inhibitior | + | 0.9424 | 94.24% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9662 | 96.62% |
| P-glycoprotein inhibitior | - | 0.9869 | 98.69% |
| P-glycoprotein substrate | - | 0.9846 | 98.46% |
| CYP3A4 substrate | - | 0.7313 | 73.13% |
| CYP2C9 substrate | - | 0.7842 | 78.42% |
| CYP2D6 substrate | - | 0.9008 | 90.08% |
| CYP3A4 inhibition | - | 0.9402 | 94.02% |
| CYP2C9 inhibition | - | 0.9560 | 95.60% |
| CYP2C19 inhibition | - | 0.9490 | 94.90% |
| CYP2D6 inhibition | - | 0.9477 | 94.77% |
| CYP1A2 inhibition | - | 0.9348 | 93.48% |
| CYP2C8 inhibition | - | 0.9688 | 96.88% |
| CYP inhibitory promiscuity | - | 0.9342 | 93.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5244 | 52.44% |
| Carcinogenicity (trinary) | Non-required | 0.7037 | 70.37% |
| Eye corrosion | + | 0.9425 | 94.25% |
| Eye irritation | + | 1.0000 | 100.00% |
| Skin irritation | + | 0.8661 | 86.61% |
| Skin corrosion | + | 0.6810 | 68.10% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9308 | 93.08% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | + | 0.8518 | 85.18% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5073 | 50.73% |
| Acute Oral Toxicity (c) | III | 0.6053 | 60.53% |
| Estrogen receptor binding | - | 0.9284 | 92.84% |
| Androgen receptor binding | - | 0.8816 | 88.16% |
| Thyroid receptor binding | - | 0.7207 | 72.07% |
| Glucocorticoid receptor binding | - | 0.9340 | 93.40% |
| Aromatase binding | - | 0.8642 | 86.42% |
| PPAR gamma | - | 0.5840 | 58.40% |
| Honey bee toxicity | - | 0.9381 | 93.81% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9426 | 94.26% |
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 | 92.16% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.56% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53445254 |
| LOTUS | LTS0204813 |
| wikiData | Q105104514 |