5-hydroxy-7-prop-2-enyl-7,7a-dihydro-2H-cyclopenta[b]pyran-6-one
| Internal ID | dc1040b0-b3b9-48f7-8da4-c69b167ad5c5 |
| Taxonomy | Organoheterocyclic compounds > Pyrans |
| IUPAC Name | 5-hydroxy-7-prop-2-enyl-7,7a-dihydro-2H-cyclopenta[b]pyran-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H12O3/c1-2-4-7-9(12)10(13)8-5-3-6-14-11(7)8/h2-3,5,7,11,13H,1,4,6H2 |
| InChI Key | MEGIWLXMJIJNNJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H12O3 |
| Molecular Weight | 192.21 g/mol |
| Exact Mass | 192.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.53 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 5-hydroxy-7-prop-2-enyl-7,7a-dihydro-2H-cyclopenta[b]pyran-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/5-hydroxy-7-prop-2-enyl-77a-dihydro-2h-cyclopentabpyran-6-one.jpg "2D Structure of 5-hydroxy-7-prop-2-enyl-7,7a-dihydro-2H-cyclopenta[b]pyran-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9848 | 98.48% |
| Caco-2 | - | 0.6469 | 64.69% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6578 | 65.78% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.8982 | 89.82% |
| OATP1B3 inhibitior | + | 0.9671 | 96.71% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9220 | 92.20% |
| P-glycoprotein inhibitior | - | 0.9832 | 98.32% |
| P-glycoprotein substrate | - | 0.9478 | 94.78% |
| CYP3A4 substrate | + | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8442 | 84.42% |
| CYP3A4 inhibition | - | 0.8207 | 82.07% |
| CYP2C9 inhibition | - | 0.7833 | 78.33% |
| CYP2C19 inhibition | - | 0.6959 | 69.59% |
| CYP2D6 inhibition | - | 0.8977 | 89.77% |
| CYP1A2 inhibition | - | 0.5430 | 54.30% |
| CYP2C8 inhibition | - | 0.8178 | 81.78% |
| CYP inhibitory promiscuity | - | 0.7278 | 72.78% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6988 | 69.88% |
| Eye corrosion | - | 0.9129 | 91.29% |
| Eye irritation | + | 0.8556 | 85.56% |
| Skin irritation | - | 0.5526 | 55.26% |
| Skin corrosion | - | 0.9164 | 91.64% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8321 | 83.21% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.6911 | 69.11% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5130 | 51.30% |
| Acute Oral Toxicity (c) | I | 0.3469 | 34.69% |
| Estrogen receptor binding | - | 0.7627 | 76.27% |
| Androgen receptor binding | - | 0.7047 | 70.47% |
| Thyroid receptor binding | - | 0.6570 | 65.70% |
| Glucocorticoid receptor binding | - | 0.7398 | 73.98% |
| Aromatase binding | - | 0.7199 | 71.99% |
| PPAR gamma | - | 0.5916 | 59.16% |
| Honey bee toxicity | - | 0.9072 | 90.72% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8136 | 81.36% |
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 | 95.91% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.05% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.50% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.80% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.82% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.64% | 86.33% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.57% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.01% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163061315 |
| LOTUS | LTS0020178 |
| wikiData | Q104171602 |