(2-Heptyl-4,5-dihydroxy-10-oxo-2,3,4,5,8,9-hexahydrooxecin-8-yl) 3-hydroxy-2-methylbutanoate
| Internal ID | 593e747d-d8e1-47b6-937e-33ffa736e226 |
| Taxonomy | Organoheterocyclic compounds > Oxocins |
| IUPAC Name | (2-heptyl-4,5-dihydroxy-10-oxo-2,3,4,5,8,9-hexahydrooxecin-8-yl) 3-hydroxy-2-methylbutanoate |
| SMILES (Canonical) | CCCCCCCC1CC(C(C=CC(CC(=O)O1)OC(=O)C(C)C(C)O)O)O |
| SMILES (Isomeric) | CCCCCCCC1CC(C(C=CC(CC(=O)O1)OC(=O)C(C)C(C)O)O)O |
| InChI | InChI=1S/C21H36O7/c1-4-5-6-7-8-9-16-12-19(24)18(23)11-10-17(13-20(25)27-16)28-21(26)14(2)15(3)22/h10-11,14-19,22-24H,4-9,12-13H2,1-3H3 |
| InChI Key | FJSKPUJMHNGLPY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H36O7 |
| Molecular Weight | 400.50 g/mol |
| Exact Mass | 400.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.26 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9078 | 90.78% |
| Caco-2 | - | 0.7381 | 73.81% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.7030 | 70.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8583 | 85.83% |
| OATP1B3 inhibitior | + | 0.8901 | 89.01% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.4724 | 47.24% |
| P-glycoprotein inhibitior | - | 0.6707 | 67.07% |
| P-glycoprotein substrate | + | 0.5058 | 50.58% |
| CYP3A4 substrate | + | 0.5912 | 59.12% |
| CYP2C9 substrate | - | 0.8640 | 86.40% |
| CYP2D6 substrate | - | 0.8796 | 87.96% |
| CYP3A4 inhibition | + | 0.7538 | 75.38% |
| CYP2C9 inhibition | - | 0.8770 | 87.70% |
| CYP2C19 inhibition | - | 0.5423 | 54.23% |
| CYP2D6 inhibition | - | 0.9386 | 93.86% |
| CYP1A2 inhibition | - | 0.7123 | 71.23% |
| CYP2C8 inhibition | - | 0.6479 | 64.79% |
| CYP inhibitory promiscuity | - | 0.9727 | 97.27% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9243 | 92.43% |
| Carcinogenicity (trinary) | Non-required | 0.7356 | 73.56% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9353 | 93.53% |
| Skin irritation | - | 0.6253 | 62.53% |
| Skin corrosion | - | 0.9401 | 94.01% |
| Ames mutagenesis | - | 0.8178 | 81.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5765 | 57.65% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5558 | 55.58% |
| skin sensitisation | - | 0.8829 | 88.29% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.5550 | 55.50% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6532 | 65.32% |
| Acute Oral Toxicity (c) | III | 0.4036 | 40.36% |
| Estrogen receptor binding | + | 0.7067 | 70.67% |
| Androgen receptor binding | - | 0.5436 | 54.36% |
| Thyroid receptor binding | - | 0.6073 | 60.73% |
| Glucocorticoid receptor binding | + | 0.6497 | 64.97% |
| Aromatase binding | - | 0.5787 | 57.87% |
| PPAR gamma | - | 0.5918 | 59.18% |
| Honey bee toxicity | - | 0.8661 | 86.61% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5123 | 51.23% |
| Fish aquatic toxicity | + | 0.9766 | 97.66% |
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 | 98.16% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.57% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.04% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.36% | 89.63% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 96.10% | 97.79% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 94.16% | 98.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.93% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.84% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.23% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.90% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.26% | 97.29% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.52% | 85.94% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.38% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.29% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.83% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.61% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.25% | 86.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.84% | 90.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.75% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.00% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.34% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.04% | 90.71% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.14% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163065314 |
| LOTUS | LTS0229085 |
| wikiData | Q103819066 |