Lovastatin Impurity 47
| Internal ID | ada4b57d-6d33-4a65-8184-4e958c4138c0 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | 4-hydroxy-6-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H26O3/c1-12-6-7-13-4-2-3-5-17(13)16(12)9-8-15-10-14(19)11-18(20)21-15/h4,6-7,12,14-17,19H,2-3,5,8-11H2,1H3 |
| InChI Key | NXIASLUNMKAUTN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H26O3 |
| Molecular Weight | 290.40 g/mol |
| Exact Mass | 290.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.38 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9897 | 98.97% |
| Caco-2 | + | 0.6681 | 66.81% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5694 | 56.94% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.7807 | 78.07% |
| OATP1B3 inhibitior | + | 0.9775 | 97.75% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.4873 | 48.73% |
| P-glycoprotein inhibitior | - | 0.7238 | 72.38% |
| P-glycoprotein substrate | - | 0.5609 | 56.09% |
| CYP3A4 substrate | + | 0.5613 | 56.13% |
| CYP2C9 substrate | - | 0.8964 | 89.64% |
| CYP2D6 substrate | - | 0.8688 | 86.88% |
| CYP3A4 inhibition | - | 0.6440 | 64.40% |
| CYP2C9 inhibition | - | 0.9474 | 94.74% |
| CYP2C19 inhibition | - | 0.8012 | 80.12% |
| CYP2D6 inhibition | - | 0.9312 | 93.12% |
| CYP1A2 inhibition | - | 0.7523 | 75.23% |
| CYP2C8 inhibition | + | 0.5966 | 59.66% |
| CYP inhibitory promiscuity | - | 0.8863 | 88.63% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6094 | 60.94% |
| Eye corrosion | - | 0.9768 | 97.68% |
| Eye irritation | - | 0.9057 | 90.57% |
| Skin irritation | + | 0.5149 | 51.49% |
| Skin corrosion | - | 0.9282 | 92.82% |
| Ames mutagenesis | - | 0.6470 | 64.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4250 | 42.50% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.6939 | 69.39% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6208 | 62.08% |
| Acute Oral Toxicity (c) | III | 0.5693 | 56.93% |
| Estrogen receptor binding | + | 0.8017 | 80.17% |
| Androgen receptor binding | + | 0.5452 | 54.52% |
| Thyroid receptor binding | - | 0.5657 | 56.57% |
| Glucocorticoid receptor binding | + | 0.6802 | 68.02% |
| Aromatase binding | - | 0.5231 | 52.31% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9032 | 90.32% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9252 | 92.52% |
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 | 95.65% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.89% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.36% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.34% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.77% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.31% | 100.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.82% | 86.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.16% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.28% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.95% | 93.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.30% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.03% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.94% | 90.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.82% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12900517 |
| LOTUS | LTS0262391 |
| wikiData | Q104180113 |