4-[(2R)-2-(3,3-dimethylcyclopenten-1-yl)propyl]-3-(hydroxymethyl)-2H-furan-5-one
| Internal ID | 686f83c2-387c-49fd-b284-40fdb99e1cb3 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 4-[(2R)-2-(3,3-dimethylcyclopenten-1-yl)propyl]-3-(hydroxymethyl)-2H-furan-5-one |
| SMILES (Canonical) | CC(CC1=C(COC1=O)CO)C2=CC(CC2)(C)C |
| SMILES (Isomeric) | C[C@H](CC1=C(COC1=O)CO)C2=CC(CC2)(C)C |
| InChI | InChI=1S/C15H22O3/c1-10(11-4-5-15(2,3)7-11)6-13-12(8-16)9-18-14(13)17/h7,10,16H,4-6,8-9H2,1-3H3/t10-/m1/s1 |
| InChI Key | RCFKCUGVRAUIBX-SNVBAGLBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.60 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 4-[(2R)-2-(3,3-dimethylcyclopenten-1-yl)propyl]-3-(hydroxymethyl)-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/4-2r-2-33-dimethylcyclopenten-1-ylpropyl-3-hydroxymethyl-2h-furan-5-one.jpg "2D Structure of 4-[(2R)-2-(3,3-dimethylcyclopenten-1-yl)propyl]-3-(hydroxymethyl)-2H-furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9718 | 97.18% |
| Caco-2 | + | 0.7094 | 70.94% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6681 | 66.81% |
| OATP2B1 inhibitior | - | 0.8470 | 84.70% |
| OATP1B1 inhibitior | + | 0.9119 | 91.19% |
| OATP1B3 inhibitior | + | 0.9071 | 90.71% |
| MATE1 inhibitior | - | 0.7812 | 78.12% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.8282 | 82.82% |
| P-glycoprotein inhibitior | - | 0.9231 | 92.31% |
| P-glycoprotein substrate | - | 0.8473 | 84.73% |
| CYP3A4 substrate | + | 0.5095 | 50.95% |
| CYP2C9 substrate | - | 0.8070 | 80.70% |
| CYP2D6 substrate | - | 0.8937 | 89.37% |
| CYP3A4 inhibition | - | 0.8354 | 83.54% |
| CYP2C9 inhibition | - | 0.6790 | 67.90% |
| CYP2C19 inhibition | - | 0.7533 | 75.33% |
| CYP2D6 inhibition | - | 0.9070 | 90.70% |
| CYP1A2 inhibition | - | 0.7244 | 72.44% |
| CYP2C8 inhibition | - | 0.9276 | 92.76% |
| CYP inhibitory promiscuity | - | 0.8837 | 88.37% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9228 | 92.28% |
| Carcinogenicity (trinary) | Non-required | 0.5563 | 55.63% |
| Eye corrosion | - | 0.9636 | 96.36% |
| Eye irritation | - | 0.7446 | 74.46% |
| Skin irritation | - | 0.6411 | 64.11% |
| Skin corrosion | - | 0.9508 | 95.08% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3861 | 38.61% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6176 | 61.76% |
| skin sensitisation | - | 0.7485 | 74.85% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5750 | 57.50% |
| Acute Oral Toxicity (c) | III | 0.6226 | 62.26% |
| Estrogen receptor binding | - | 0.6693 | 66.93% |
| Androgen receptor binding | - | 0.5763 | 57.63% |
| Thyroid receptor binding | - | 0.6375 | 63.75% |
| Glucocorticoid receptor binding | + | 0.6103 | 61.03% |
| Aromatase binding | - | 0.5449 | 54.49% |
| PPAR gamma | + | 0.5393 | 53.93% |
| Honey bee toxicity | - | 0.9392 | 93.92% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9844 | 98.44% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.79% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.82% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.10% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.97% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.58% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.04% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.50% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 12040221 |
| LOTUS | LTS0169002 |
| wikiData | Q105233611 |