(5S)-5-[(5S)-3,3-dimethyl-5-(2-oxopropyl)cyclopenten-1-yl]-5-methyloxolan-2-one
| Internal ID | 9754a4e0-566b-4b0c-bdea-e90b8458542c |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (5S)-5-[(5S)-3,3-dimethyl-5-(2-oxopropyl)cyclopenten-1-yl]-5-methyloxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O3/c1-10(16)7-11-8-14(2,3)9-12(11)15(4)6-5-13(17)18-15/h9,11H,5-8H2,1-4H3/t11-,15+/m1/s1 |
| InChI Key | SRPAIVZZHPVXLO-ABAIWWIYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 3.03 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (5S)-5-[(5S)-3,3-dimethyl-5-(2-oxopropyl)cyclopenten-1-yl]-5-methyloxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/5s-5-5s-33-dimethyl-5-2-oxopropylcyclopenten-1-yl-5-methyloxolan-2-one.jpg "2D Structure of (5S)-5-[(5S)-3,3-dimethyl-5-(2-oxopropyl)cyclopenten-1-yl]-5-methyloxolan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9925 | 99.25% |
| Caco-2 | + | 0.7977 | 79.77% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7608 | 76.08% |
| OATP2B1 inhibitior | - | 0.8540 | 85.40% |
| OATP1B1 inhibitior | + | 0.8723 | 87.23% |
| OATP1B3 inhibitior | + | 0.8600 | 86.00% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.6459 | 64.59% |
| P-glycoprotein inhibitior | - | 0.9421 | 94.21% |
| P-glycoprotein substrate | - | 0.8110 | 81.10% |
| CYP3A4 substrate | + | 0.6037 | 60.37% |
| CYP2C9 substrate | - | 0.8008 | 80.08% |
| CYP2D6 substrate | - | 0.8709 | 87.09% |
| CYP3A4 inhibition | - | 0.8690 | 86.90% |
| CYP2C9 inhibition | - | 0.8597 | 85.97% |
| CYP2C19 inhibition | - | 0.7816 | 78.16% |
| CYP2D6 inhibition | - | 0.9432 | 94.32% |
| CYP1A2 inhibition | - | 0.7110 | 71.10% |
| CYP2C8 inhibition | - | 0.8992 | 89.92% |
| CYP inhibitory promiscuity | - | 0.8104 | 81.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8828 | 88.28% |
| Carcinogenicity (trinary) | Non-required | 0.5721 | 57.21% |
| Eye corrosion | - | 0.9701 | 97.01% |
| Eye irritation | + | 0.5384 | 53.84% |
| Skin irritation | + | 0.5296 | 52.96% |
| Skin corrosion | - | 0.8813 | 88.13% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5643 | 56.43% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5331 | 53.31% |
| skin sensitisation | + | 0.5654 | 56.54% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.5929 | 59.29% |
| Acute Oral Toxicity (c) | III | 0.7065 | 70.65% |
| Estrogen receptor binding | - | 0.5644 | 56.44% |
| Androgen receptor binding | - | 0.5993 | 59.93% |
| Thyroid receptor binding | - | 0.6208 | 62.08% |
| Glucocorticoid receptor binding | - | 0.5564 | 55.64% |
| Aromatase binding | - | 0.7382 | 73.82% |
| PPAR gamma | - | 0.7961 | 79.61% |
| Honey bee toxicity | - | 0.9421 | 94.21% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9738 | 97.38% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.31% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.16% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.41% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.05% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.50% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.20% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.57% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.46% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.91% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73347657 |
| LOTUS | LTS0030744 |
| wikiData | Q105259333 |