Methyl 3,5-dioxo-1,4,4a,6,7,7a-hexahydrocyclopenta[c]pyran-7-carboxylate
| Internal ID | 9dffce05-1274-4736-87dc-9789412acd19 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | methyl 3,5-dioxo-1,4,4a,6,7,7a-hexahydrocyclopenta[c]pyran-7-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H12O5/c1-14-10(13)6-2-8(11)5-3-9(12)15-4-7(5)6/h5-7H,2-4H2,1H3 |
| InChI Key | DYRZXVSFXIQNPW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H12O5 |
| Molecular Weight | 212.20 g/mol |
| Exact Mass | 212.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -0.07 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of Methyl 3,5-dioxo-1,4,4a,6,7,7a-hexahydrocyclopenta[c]pyran-7-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-35-dioxo-144a677a-hexahydrocyclopentacpyran-7-carboxylate.jpg "2D Structure of Methyl 3,5-dioxo-1,4,4a,6,7,7a-hexahydrocyclopenta[c]pyran-7-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9800 | 98.00% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6832 | 68.32% |
| OATP2B1 inhibitior | - | 0.8519 | 85.19% |
| OATP1B1 inhibitior | + | 0.9296 | 92.96% |
| OATP1B3 inhibitior | + | 0.9773 | 97.73% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9051 | 90.51% |
| P-glycoprotein inhibitior | - | 0.9452 | 94.52% |
| P-glycoprotein substrate | - | 0.8309 | 83.09% |
| CYP3A4 substrate | - | 0.5064 | 50.64% |
| CYP2C9 substrate | + | 0.5814 | 58.14% |
| CYP2D6 substrate | - | 0.8082 | 80.82% |
| CYP3A4 inhibition | - | 0.9328 | 93.28% |
| CYP2C9 inhibition | - | 0.8004 | 80.04% |
| CYP2C19 inhibition | - | 0.8308 | 83.08% |
| CYP2D6 inhibition | - | 0.9324 | 93.24% |
| CYP1A2 inhibition | - | 0.6190 | 61.90% |
| CYP2C8 inhibition | - | 0.9084 | 90.84% |
| CYP inhibitory promiscuity | - | 0.9249 | 92.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9130 | 91.30% |
| Carcinogenicity (trinary) | Non-required | 0.6953 | 69.53% |
| Eye corrosion | - | 0.8158 | 81.58% |
| Eye irritation | + | 0.7426 | 74.26% |
| Skin irritation | - | 0.8313 | 83.13% |
| Skin corrosion | - | 0.9273 | 92.73% |
| Ames mutagenesis | + | 0.5330 | 53.30% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4926 | 49.26% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8975 | 89.75% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.7798 | 77.98% |
| Acute Oral Toxicity (c) | III | 0.6997 | 69.97% |
| Estrogen receptor binding | + | 0.5936 | 59.36% |
| Androgen receptor binding | + | 0.5481 | 54.81% |
| Thyroid receptor binding | - | 0.8037 | 80.37% |
| Glucocorticoid receptor binding | - | 0.6403 | 64.03% |
| Aromatase binding | - | 0.9042 | 90.42% |
| PPAR gamma | - | 0.8863 | 88.63% |
| Honey bee toxicity | - | 0.5858 | 58.58% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.4163 | 41.63% |
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 | 91.80% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.55% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.34% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.72% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.44% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.18% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.01% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.62% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76047776 |
| LOTUS | LTS0245994 |
| wikiData | Q104991541 |