4,10-Dihydroxy-10-methyl-dodecan-4-olide
| Internal ID | b193576e-1b99-4285-ad8f-e12c8a6e50ea |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | 5-(6-hydroxy-6-methyloctyl)oxolan-2-one |
| SMILES (Canonical) | CCC(C)(CCCCCC1CCC(=O)O1)O |
| SMILES (Isomeric) | CCC(C)(CCCCCC1CCC(=O)O1)O |
| InChI | InChI=1S/C13H24O3/c1-3-13(2,15)10-6-4-5-7-11-8-9-12(14)16-11/h11,15H,3-10H2,1-2H3 |
| InChI Key | RUBODPIDZMQESI-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H24O3 |
| Molecular Weight | 228.33 g/mol |
| Exact Mass | 228.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.80 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| SCHEMBL14945360 |
| CHEBI:189346 |
| 5-(6-hydroxy-6-methyloctyl)oxolan-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9911 | 99.11% |
| Caco-2 | + | 0.8423 | 84.23% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7268 | 72.68% |
| OATP2B1 inhibitior | - | 0.8464 | 84.64% |
| OATP1B1 inhibitior | + | 0.9105 | 91.05% |
| OATP1B3 inhibitior | + | 0.9250 | 92.50% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.6070 | 60.70% |
| P-glycoprotein inhibitior | - | 0.9471 | 94.71% |
| P-glycoprotein substrate | - | 0.8614 | 86.14% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.7939 | 79.39% |
| CYP2D6 substrate | - | 0.8660 | 86.60% |
| CYP3A4 inhibition | - | 0.7443 | 74.43% |
| CYP2C9 inhibition | - | 0.7912 | 79.12% |
| CYP2C19 inhibition | - | 0.8143 | 81.43% |
| CYP2D6 inhibition | - | 0.9432 | 94.32% |
| CYP1A2 inhibition | - | 0.8289 | 82.89% |
| CYP2C8 inhibition | - | 0.7731 | 77.31% |
| CYP inhibitory promiscuity | - | 0.9443 | 94.43% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6753 | 67.53% |
| Eye corrosion | - | 0.9404 | 94.04% |
| Eye irritation | + | 0.7587 | 75.87% |
| Skin irritation | - | 0.5146 | 51.46% |
| Skin corrosion | - | 0.8324 | 83.24% |
| Ames mutagenesis | - | 0.7370 | 73.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6472 | 64.72% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6496 | 64.96% |
| skin sensitisation | - | 0.5794 | 57.94% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.5965 | 59.65% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6953 | 69.53% |
| Acute Oral Toxicity (c) | III | 0.7160 | 71.60% |
| Estrogen receptor binding | - | 0.7731 | 77.31% |
| Androgen receptor binding | - | 0.8552 | 85.52% |
| Thyroid receptor binding | - | 0.6777 | 67.77% |
| Glucocorticoid receptor binding | + | 0.5535 | 55.35% |
| Aromatase binding | - | 0.8326 | 83.26% |
| PPAR gamma | - | 0.5257 | 52.57% |
| Honey bee toxicity | - | 0.9748 | 97.48% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5411 | 54.11% |
| Fish aquatic toxicity | + | 0.8618 | 86.18% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.10% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.53% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.13% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.10% | 97.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 90.47% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.22% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.05% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.82% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.72% | 96.09% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 86.37% | 99.43% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.99% | 97.79% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.23% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.18% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.17% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.17% | 97.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25198820 |
| LOTUS | LTS0055697 |
| wikiData | Q75062225 |