4alpha-(3-Methyl-4-formyloxy-heptyl)-3alpha-methyl-2-oxetanone
| Internal ID | caf1fbde-b1f4-411e-9696-6020de0af64d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | [5-hydroxy-7-[(2R,3R)-3-methyl-4-oxooxetan-2-yl]heptan-3-yl] formate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H20O5/c1-3-10(16-7-13)6-9(14)4-5-11-8(2)12(15)17-11/h7-11,14H,3-6H2,1-2H3/t8-,9?,10?,11-/m1/s1 |
| InChI Key | HEFSTVOGSQECQI-AGVGLQIMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H20O5 |
| Molecular Weight | 244.28 g/mol |
| Exact Mass | 244.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.03 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9216 | 92.16% |
| Caco-2 | - | 0.5268 | 52.68% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8153 | 81.53% |
| OATP2B1 inhibitior | - | 0.8514 | 85.14% |
| OATP1B1 inhibitior | + | 0.8604 | 86.04% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8264 | 82.64% |
| P-glycoprotein inhibitior | - | 0.9281 | 92.81% |
| P-glycoprotein substrate | - | 0.7349 | 73.49% |
| CYP3A4 substrate | + | 0.5160 | 51.60% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8623 | 86.23% |
| CYP3A4 inhibition | - | 0.6926 | 69.26% |
| CYP2C9 inhibition | - | 0.8751 | 87.51% |
| CYP2C19 inhibition | - | 0.7710 | 77.10% |
| CYP2D6 inhibition | - | 0.9156 | 91.56% |
| CYP1A2 inhibition | - | 0.9099 | 90.99% |
| CYP2C8 inhibition | - | 0.9506 | 95.06% |
| CYP inhibitory promiscuity | - | 0.9757 | 97.57% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8715 | 87.15% |
| Carcinogenicity (trinary) | Non-required | 0.7004 | 70.04% |
| Eye corrosion | - | 0.9561 | 95.61% |
| Eye irritation | - | 0.9208 | 92.08% |
| Skin irritation | - | 0.6793 | 67.93% |
| Skin corrosion | - | 0.8894 | 88.94% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5667 | 56.67% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.6190 | 61.90% |
| skin sensitisation | - | 0.8829 | 88.29% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5935 | 59.35% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.5698 | 56.98% |
| Acute Oral Toxicity (c) | III | 0.5935 | 59.35% |
| Estrogen receptor binding | - | 0.5132 | 51.32% |
| Androgen receptor binding | - | 0.7827 | 78.27% |
| Thyroid receptor binding | - | 0.5359 | 53.59% |
| Glucocorticoid receptor binding | + | 0.5948 | 59.48% |
| Aromatase binding | - | 0.6929 | 69.29% |
| PPAR gamma | - | 0.6832 | 68.32% |
| Honey bee toxicity | - | 0.8397 | 83.97% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.8951 | 89.51% |
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 | 94.25% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.39% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.20% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.81% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.71% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.20% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.18% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.01% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.28% | 86.92% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.08% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102103801 |
| LOTUS | LTS0010837 |
| wikiData | Q77386950 |