(4aR,6S,7aR)-6-hydroxy-2,4a,7a-trimethyl-6,7-dihydro-5H-cyclopenta[b]pyran-4-one
| Internal ID | b8851e1c-c548-456e-b282-f539d05db4d6 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | (4aR,6S,7aR)-6-hydroxy-2,4a,7a-trimethyl-6,7-dihydro-5H-cyclopenta[b]pyran-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H16O3/c1-7-4-9(13)10(2)5-8(12)6-11(10,3)14-7/h4,8,12H,5-6H2,1-3H3/t8-,10-,11+/m0/s1 |
| InChI Key | UETIGDIBTLPXSL-INTQDDNPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H16O3 |
| Molecular Weight | 196.24 g/mol |
| Exact Mass | 196.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.41 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (4aR,6S,7aR)-6-hydroxy-2,4a,7a-trimethyl-6,7-dihydro-5H-cyclopenta[b]pyran-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/4ar6s7ar-6-hydroxy-24a7a-trimethyl-67-dihydro-5h-cyclopentabpyran-4-one.jpg "2D Structure of (4aR,6S,7aR)-6-hydroxy-2,4a,7a-trimethyl-6,7-dihydro-5H-cyclopenta[b]pyran-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.9458 | 94.58% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4530 | 45.30% |
| OATP2B1 inhibitior | - | 0.8486 | 84.86% |
| OATP1B1 inhibitior | + | 0.9243 | 92.43% |
| OATP1B3 inhibitior | + | 0.9782 | 97.82% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8697 | 86.97% |
| P-glycoprotein inhibitior | - | 0.9744 | 97.44% |
| P-glycoprotein substrate | - | 0.9459 | 94.59% |
| CYP3A4 substrate | + | 0.5363 | 53.63% |
| CYP2C9 substrate | - | 0.7765 | 77.65% |
| CYP2D6 substrate | - | 0.8519 | 85.19% |
| CYP3A4 inhibition | - | 0.7972 | 79.72% |
| CYP2C9 inhibition | - | 0.9475 | 94.75% |
| CYP2C19 inhibition | - | 0.9254 | 92.54% |
| CYP2D6 inhibition | - | 0.9689 | 96.89% |
| CYP1A2 inhibition | - | 0.6554 | 65.54% |
| CYP2C8 inhibition | - | 0.9623 | 96.23% |
| CYP inhibitory promiscuity | - | 0.9523 | 95.23% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9313 | 93.13% |
| Carcinogenicity (trinary) | Non-required | 0.5117 | 51.17% |
| Eye corrosion | - | 0.9783 | 97.83% |
| Eye irritation | + | 0.6745 | 67.45% |
| Skin irritation | + | 0.6276 | 62.76% |
| Skin corrosion | - | 0.8913 | 89.13% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7622 | 76.22% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.5600 | 56.00% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5724 | 57.24% |
| Acute Oral Toxicity (c) | III | 0.4391 | 43.91% |
| Estrogen receptor binding | - | 0.8630 | 86.30% |
| Androgen receptor binding | + | 0.5829 | 58.29% |
| Thyroid receptor binding | - | 0.7517 | 75.17% |
| Glucocorticoid receptor binding | - | 0.7668 | 76.68% |
| Aromatase binding | - | 0.8472 | 84.72% |
| PPAR gamma | - | 0.7696 | 76.96% |
| Honey bee toxicity | - | 0.9338 | 93.38% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8365 | 83.65% |
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 | 95.48% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.63% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.62% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.59% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.20% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.84% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.19% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.96% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.61% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.76% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 131089310 |
| LOTUS | LTS0085881 |
| wikiData | Q105271136 |