(4S,4aS)-4,7-dimethyl-4a,5-dihydro-4H-cyclopenta[c]pyran-3-one
| Internal ID | bd84f9ee-6684-43d6-a16a-757f3c05b1e8 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | (4S,4aS)-4,7-dimethyl-4a,5-dihydro-4H-cyclopenta[c]pyran-3-one |
| SMILES (Canonical) | CC1C2CC=C(C2=COC1=O)C |
| SMILES (Isomeric) | C[C@H]1[C@@H]2CC=C(C2=COC1=O)C |
| InChI | InChI=1S/C10H12O2/c1-6-3-4-8-7(2)10(11)12-5-9(6)8/h3,5,7-8H,4H2,1-2H3/t7-,8-/m0/s1 |
| InChI Key | PTVNMTAUAGZCGN-YUMQZZPRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H12O2 |
| Molecular Weight | 164.20 g/mol |
| Exact Mass | 164.083729621 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 2.03 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (4S,4aS)-4,7-dimethyl-4a,5-dihydro-4H-cyclopenta[c]pyran-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/4s4as-47-dimethyl-4a5-dihydro-4h-cyclopentacpyran-3-one.jpg "2D Structure of (4S,4aS)-4,7-dimethyl-4a,5-dihydro-4H-cyclopenta[c]pyran-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6480 | 64.80% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.5161 | 51.61% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.9086 | 90.86% |
| OATP1B3 inhibitior | + | 0.9646 | 96.46% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9477 | 94.77% |
| P-glycoprotein inhibitior | - | 0.9834 | 98.34% |
| P-glycoprotein substrate | - | 0.9386 | 93.86% |
| CYP3A4 substrate | - | 0.5458 | 54.58% |
| CYP2C9 substrate | - | 0.8080 | 80.80% |
| CYP2D6 substrate | - | 0.8619 | 86.19% |
| CYP3A4 inhibition | - | 0.8739 | 87.39% |
| CYP2C9 inhibition | - | 0.9263 | 92.63% |
| CYP2C19 inhibition | - | 0.8345 | 83.45% |
| CYP2D6 inhibition | - | 0.9216 | 92.16% |
| CYP1A2 inhibition | - | 0.5310 | 53.10% |
| CYP2C8 inhibition | - | 0.9527 | 95.27% |
| CYP inhibitory promiscuity | - | 0.8313 | 83.13% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9230 | 92.30% |
| Carcinogenicity (trinary) | Non-required | 0.5520 | 55.20% |
| Eye corrosion | - | 0.8088 | 80.88% |
| Eye irritation | + | 0.9418 | 94.18% |
| Skin irritation | + | 0.6864 | 68.64% |
| Skin corrosion | - | 0.8653 | 86.53% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4541 | 45.41% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | + | 0.6246 | 62.46% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.7198 | 71.98% |
| Acute Oral Toxicity (c) | III | 0.6566 | 65.66% |
| Estrogen receptor binding | - | 0.9194 | 91.94% |
| Androgen receptor binding | - | 0.6145 | 61.45% |
| Thyroid receptor binding | - | 0.9311 | 93.11% |
| Glucocorticoid receptor binding | - | 0.9358 | 93.58% |
| Aromatase binding | - | 0.8133 | 81.33% |
| PPAR gamma | - | 0.9196 | 91.96% |
| Honey bee toxicity | - | 0.9238 | 92.38% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9367 | 93.67% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.49% | 95.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 89.01% | 86.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.52% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.77% | 94.80% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.67% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.25% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.50% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.07% | 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 | 101410317 |
| LOTUS | LTS0057405 |
| wikiData | Q105214915 |