7-Hydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one
| Internal ID | fca160a4-6215-44a4-907a-94ace4080c79 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 7-hydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H14O3/c1-9(11)3-2-6-4-8(10)12-5-7(6)9/h6-7,11H,2-5H2,1H3 |
| InChI Key | QYXMXBCIBKZHQR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H14O3 |
| Molecular Weight | 170.21 g/mol |
| Exact Mass | 170.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.71 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 7-Hydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/7-hydroxy-7-methyl-144a567a-hexahydrocyclopentacpyran-3-one.jpg "2D Structure of 7-Hydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9898 | 98.98% |
| Caco-2 | + | 0.5535 | 55.35% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6696 | 66.96% |
| OATP2B1 inhibitior | - | 0.8421 | 84.21% |
| OATP1B1 inhibitior | + | 0.9249 | 92.49% |
| OATP1B3 inhibitior | + | 0.9233 | 92.33% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6852 | 68.52% |
| BSEP inhibitior | - | 0.9391 | 93.91% |
| P-glycoprotein inhibitior | - | 0.9793 | 97.93% |
| P-glycoprotein substrate | - | 0.8951 | 89.51% |
| CYP3A4 substrate | + | 0.5154 | 51.54% |
| CYP2C9 substrate | - | 0.7953 | 79.53% |
| CYP2D6 substrate | - | 0.8445 | 84.45% |
| CYP3A4 inhibition | - | 0.9528 | 95.28% |
| CYP2C9 inhibition | - | 0.8634 | 86.34% |
| CYP2C19 inhibition | - | 0.8260 | 82.60% |
| CYP2D6 inhibition | - | 0.9639 | 96.39% |
| CYP1A2 inhibition | - | 0.7632 | 76.32% |
| CYP2C8 inhibition | - | 0.9528 | 95.28% |
| CYP inhibitory promiscuity | - | 0.9920 | 99.20% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5954 | 59.54% |
| Eye corrosion | - | 0.9668 | 96.68% |
| Eye irritation | + | 0.6841 | 68.41% |
| Skin irritation | - | 0.6322 | 63.22% |
| Skin corrosion | - | 0.9152 | 91.52% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7521 | 75.21% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.6479 | 64.79% |
| skin sensitisation | - | 0.8787 | 87.87% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6365 | 63.65% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5705 | 57.05% |
| Acute Oral Toxicity (c) | III | 0.4783 | 47.83% |
| Estrogen receptor binding | - | 0.7780 | 77.80% |
| Androgen receptor binding | - | 0.6984 | 69.84% |
| Thyroid receptor binding | - | 0.8705 | 87.05% |
| Glucocorticoid receptor binding | - | 0.7625 | 76.25% |
| Aromatase binding | - | 0.8755 | 87.55% |
| PPAR gamma | - | 0.9082 | 90.82% |
| Honey bee toxicity | - | 0.9203 | 92.03% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.6602 | 66.02% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.99% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.49% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.78% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.47% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.91% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.66% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.60% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.24% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.93% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74951212 |
| LOTUS | LTS0024704 |
| wikiData | Q105231060 |