10-Hydroxy-gamma-dodecalactone
| Internal ID | d9e87cce-fb11-4f66-a5a0-19cffecefbc2 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (5S)-5-[(6R)-6-hydroxyoctyl]oxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H22O3/c1-2-10(13)6-4-3-5-7-11-8-9-12(14)15-11/h10-11,13H,2-9H2,1H3/t10-,11+/m1/s1 |
| InChI Key | KAUGBAMIEDBUHX-MNOVXSKESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H22O3 |
| Molecular Weight | 214.30 g/mol |
| Exact Mass | 214.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.41 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| SCHEMBL14945365 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | + | 0.5803 | 58.03% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7227 | 72.27% |
| OATP2B1 inhibitior | - | 0.8479 | 84.79% |
| OATP1B1 inhibitior | + | 0.9521 | 95.21% |
| OATP1B3 inhibitior | + | 0.9214 | 92.14% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.7074 | 70.74% |
| P-glycoprotein inhibitior | - | 0.9451 | 94.51% |
| P-glycoprotein substrate | - | 0.8541 | 85.41% |
| CYP3A4 substrate | - | 0.5370 | 53.70% |
| CYP2C9 substrate | - | 0.7939 | 79.39% |
| CYP2D6 substrate | - | 0.8410 | 84.10% |
| CYP3A4 inhibition | - | 0.8979 | 89.79% |
| CYP2C9 inhibition | - | 0.8720 | 87.20% |
| CYP2C19 inhibition | - | 0.7818 | 78.18% |
| CYP2D6 inhibition | - | 0.9552 | 95.52% |
| CYP1A2 inhibition | - | 0.8510 | 85.10% |
| CYP2C8 inhibition | - | 0.9406 | 94.06% |
| CYP inhibitory promiscuity | - | 0.9437 | 94.37% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6983 | 69.83% |
| Eye corrosion | - | 0.8471 | 84.71% |
| Eye irritation | + | 0.7879 | 78.79% |
| Skin irritation | + | 0.6269 | 62.69% |
| Skin corrosion | - | 0.6432 | 64.32% |
| Ames mutagenesis | - | 0.7883 | 78.83% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7122 | 71.22% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.7696 | 76.96% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.6671 | 66.71% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6501 | 65.01% |
| Acute Oral Toxicity (c) | III | 0.7400 | 74.00% |
| Estrogen receptor binding | - | 0.7174 | 71.74% |
| Androgen receptor binding | - | 0.8411 | 84.11% |
| Thyroid receptor binding | - | 0.7300 | 73.00% |
| Glucocorticoid receptor binding | + | 0.6386 | 63.86% |
| Aromatase binding | - | 0.7570 | 75.70% |
| PPAR gamma | - | 0.6292 | 62.92% |
| Honey bee toxicity | - | 0.9685 | 96.85% |
| Biodegradation | + | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5910 | 59.10% |
| Fish aquatic toxicity | + | 0.6984 | 69.84% |
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 | 94.52% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.54% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.02% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.00% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.16% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.45% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.38% | 99.17% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.19% | 93.18% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.14% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.64% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.23% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.10% | 90.71% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.96% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.58% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.25% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 89564651 |
| LOTUS | LTS0156217 |
| wikiData | Q77563904 |