(3R,4R)-3-[(1Z)-buta-1,3-dienyl]-4-ethenylcyclopentene
| Internal ID | 827f38e3-72d6-404f-b40d-707a475bb79a |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Olefins > Cyclic olefins > Cycloalkenes |
| IUPAC Name | (3R,4R)-3-[(1Z)-buta-1,3-dienyl]-4-ethenylcyclopentene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H14/c1-3-5-7-11-9-6-8-10(11)4-2/h3-7,9-11H,1-2,8H2/b7-5-/t10-,11-/m0/s1 |
| InChI Key | IDAWUYBDTOACFE-MGVUPCTHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H14 |
| Molecular Weight | 146.23 g/mol |
| Exact Mass | 146.109550447 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.11 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (3R,4R)-3-[(1Z)-buta-1,3-dienyl]-4-ethenylcyclopentene](https://plantaedb.com/storage/docs/compounds/2023/11/3r4r-3-1z-buta-13-dienyl-4-ethenylcyclopentene.jpg "2D Structure of (3R,4R)-3-[(1Z)-buta-1,3-dienyl]-4-ethenylcyclopentene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9895 | 98.95% |
| Caco-2 | + | 0.8597 | 85.97% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.5572 | 55.72% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9452 | 94.52% |
| OATP1B3 inhibitior | + | 0.9567 | 95.67% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8955 | 89.55% |
| P-glycoprotein inhibitior | - | 0.9792 | 97.92% |
| P-glycoprotein substrate | - | 0.9566 | 95.66% |
| CYP3A4 substrate | - | 0.5956 | 59.56% |
| CYP2C9 substrate | - | 0.6277 | 62.77% |
| CYP2D6 substrate | - | 0.7358 | 73.58% |
| CYP3A4 inhibition | - | 0.9560 | 95.60% |
| CYP2C9 inhibition | - | 0.9007 | 90.07% |
| CYP2C19 inhibition | - | 0.8272 | 82.72% |
| CYP2D6 inhibition | - | 0.9593 | 95.93% |
| CYP1A2 inhibition | - | 0.7556 | 75.56% |
| CYP2C8 inhibition | - | 0.9469 | 94.69% |
| CYP inhibitory promiscuity | - | 0.7031 | 70.31% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5117 | 51.17% |
| Carcinogenicity (trinary) | Warning | 0.4681 | 46.81% |
| Eye corrosion | + | 0.9859 | 98.59% |
| Eye irritation | + | 0.9875 | 98.75% |
| Skin irritation | + | 0.8972 | 89.72% |
| Skin corrosion | + | 0.5293 | 52.93% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5784 | 57.84% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | + | 0.9010 | 90.10% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.7369 | 73.69% |
| Acute Oral Toxicity (c) | II | 0.6328 | 63.28% |
| Estrogen receptor binding | - | 0.8630 | 86.30% |
| Androgen receptor binding | - | 0.8704 | 87.04% |
| Thyroid receptor binding | - | 0.7963 | 79.63% |
| Glucocorticoid receptor binding | - | 0.5952 | 59.52% |
| Aromatase binding | - | 0.7657 | 76.57% |
| PPAR gamma | - | 0.7127 | 71.27% |
| Honey bee toxicity | + | 0.7244 | 72.44% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9369 | 93.69% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.06% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.27% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163104392 |
| LOTUS | LTS0240534 |
| wikiData | Q105111258 |