(7E,7aR)-5-hydroxy-7-prop-2-enylidene-2,7a-dihydrocyclopenta[b]pyran-6-one
| Internal ID | f9700802-06ac-4e2d-bba6-4de26f606202 |
| Taxonomy | Organoheterocyclic compounds > Pyrans |
| IUPAC Name | (7E,7aR)-5-hydroxy-7-prop-2-enylidene-2,7a-dihydrocyclopenta[b]pyran-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H10O3/c1-2-4-7-9(12)10(13)8-5-3-6-14-11(7)8/h2-5,11,13H,1,6H2/b7-4-/t11-/m0/s1 |
| InChI Key | CCVQPAZRNPBPPA-IBHLPDHGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H10O3 |
| Molecular Weight | 190.19 g/mol |
| Exact Mass | 190.062994177 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.45 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (7E,7aR)-5-hydroxy-7-prop-2-enylidene-2,7a-dihydrocyclopenta[b]pyran-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/7e7ar-5-hydroxy-7-prop-2-enylidene-27a-dihydrocyclopentabpyran-6-one.jpg "2D Structure of (7E,7aR)-5-hydroxy-7-prop-2-enylidene-2,7a-dihydrocyclopenta[b]pyran-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.5988 | 59.88% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6172 | 61.72% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9089 | 90.89% |
| OATP1B3 inhibitior | + | 0.9702 | 97.02% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9118 | 91.18% |
| P-glycoprotein inhibitior | - | 0.9656 | 96.56% |
| P-glycoprotein substrate | - | 0.9422 | 94.22% |
| CYP3A4 substrate | - | 0.5087 | 50.87% |
| CYP2C9 substrate | - | 0.7914 | 79.14% |
| CYP2D6 substrate | - | 0.8562 | 85.62% |
| CYP3A4 inhibition | - | 0.8332 | 83.32% |
| CYP2C9 inhibition | - | 0.8813 | 88.13% |
| CYP2C19 inhibition | - | 0.7418 | 74.18% |
| CYP2D6 inhibition | - | 0.9043 | 90.43% |
| CYP1A2 inhibition | + | 0.6100 | 61.00% |
| CYP2C8 inhibition | - | 0.8753 | 87.53% |
| CYP inhibitory promiscuity | - | 0.7756 | 77.56% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6654 | 66.54% |
| Eye corrosion | - | 0.8452 | 84.52% |
| Eye irritation | + | 0.9578 | 95.78% |
| Skin irritation | + | 0.5735 | 57.35% |
| Skin corrosion | - | 0.9034 | 90.34% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8134 | 81.34% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.6916 | 69.16% |
| skin sensitisation | - | 0.6274 | 62.74% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5537 | 55.37% |
| Acute Oral Toxicity (c) | I | 0.3610 | 36.10% |
| Estrogen receptor binding | + | 0.5809 | 58.09% |
| Androgen receptor binding | - | 0.6878 | 68.78% |
| Thyroid receptor binding | + | 0.6136 | 61.36% |
| Glucocorticoid receptor binding | - | 0.7702 | 77.02% |
| Aromatase binding | + | 0.5677 | 56.77% |
| PPAR gamma | + | 0.5892 | 58.92% |
| Honey bee toxicity | - | 0.8655 | 86.55% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.6832 | 68.32% |
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 | 94.31% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.12% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.72% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.95% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.53% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.90% | 90.71% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.79% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.63% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.82% | 98.95% |
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 | 163002662 |
| LOTUS | LTS0211525 |
| wikiData | Q104953858 |