[(1S,5R)-5-acetyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] acetate
| Internal ID | ce144d1a-6835-492e-9a04-f55c412d501c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha-acyloxy carbonyl compounds > Alpha-acyloxy ketones |
| IUPAC Name | [(1S,5R)-5-acetyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] acetate |
| SMILES (Canonical) | CC=CC1=CC(=O)C(C1OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | C/C=C/C1=CC(=O)[C@@H]([C@H]1OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C12H14O5/c1-4-5-9-6-10(15)12(17-8(3)14)11(9)16-7(2)13/h4-6,11-12H,1-3H3/b5-4+/t11-,12-/m0/s1 |
| InChI Key | SJZZHELEKZVTPC-XMXMHJJKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H14O5 |
| Molecular Weight | 238.24 g/mol |
| Exact Mass | 238.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.93 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1S,5R)-5-acetyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1s5r-5-acetyloxy-4-oxo-2-e-prop-1-enylcyclopent-2-en-1-yl-acetate.jpg "2D Structure of [(1S,5R)-5-acetyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9836 | 98.36% |
| Caco-2 | + | 0.5425 | 54.25% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7765 | 77.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9003 | 90.03% |
| OATP1B3 inhibitior | + | 0.9614 | 96.14% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8022 | 80.22% |
| P-glycoprotein inhibitior | - | 0.8666 | 86.66% |
| P-glycoprotein substrate | - | 0.8743 | 87.43% |
| CYP3A4 substrate | - | 0.5650 | 56.50% |
| CYP2C9 substrate | - | 0.6023 | 60.23% |
| CYP2D6 substrate | - | 0.9068 | 90.68% |
| CYP3A4 inhibition | - | 0.9051 | 90.51% |
| CYP2C9 inhibition | - | 0.9361 | 93.61% |
| CYP2C19 inhibition | - | 0.8062 | 80.62% |
| CYP2D6 inhibition | - | 0.9308 | 93.08% |
| CYP1A2 inhibition | - | 0.8128 | 81.28% |
| CYP2C8 inhibition | - | 0.9465 | 94.65% |
| CYP inhibitory promiscuity | - | 0.8096 | 80.96% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7704 | 77.04% |
| Carcinogenicity (trinary) | Non-required | 0.5538 | 55.38% |
| Eye corrosion | - | 0.8044 | 80.44% |
| Eye irritation | - | 0.6409 | 64.09% |
| Skin irritation | - | 0.6818 | 68.18% |
| Skin corrosion | - | 0.9536 | 95.36% |
| Ames mutagenesis | - | 0.8137 | 81.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6284 | 62.84% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.6158 | 61.58% |
| skin sensitisation | - | 0.5598 | 55.98% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5431 | 54.31% |
| Acute Oral Toxicity (c) | IV | 0.4730 | 47.30% |
| Estrogen receptor binding | + | 0.5283 | 52.83% |
| Androgen receptor binding | - | 0.6691 | 66.91% |
| Thyroid receptor binding | - | 0.8499 | 84.99% |
| Glucocorticoid receptor binding | - | 0.7230 | 72.30% |
| Aromatase binding | - | 0.7761 | 77.61% |
| PPAR gamma | - | 0.7302 | 73.02% |
| Honey bee toxicity | - | 0.7951 | 79.51% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9444 | 94.44% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.56% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.19% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.63% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.24% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10879166 |
| LOTUS | LTS0200200 |
| wikiData | Q105254682 |