4-Hydroxy-5-(4-hydroxy-10-methyl-2,7-dioxooxecan-5-yl)sulfanyl-10-methyloxecane-2,7-dione
| Internal ID | e0213bed-12c5-46f3-a421-84d00bf61c7e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | 4-hydroxy-5-(4-hydroxy-10-methyl-2,7-dioxooxecan-5-yl)sulfanyl-10-methyloxecane-2,7-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O8S/c1-11-3-5-13(21)7-17(15(23)9-19(25)27-11)29-18-8-14(22)6-4-12(2)28-20(26)10-16(18)24/h11-12,15-18,23-24H,3-10H2,1-2H3 |
| InChI Key | OCCACARZDNRVJG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O8S |
| Molecular Weight | 430.50 g/mol |
| Exact Mass | 430.16613908 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 1.33 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9118 | 91.18% |
| Caco-2 | - | 0.6878 | 68.78% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7154 | 71.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9256 | 92.56% |
| OATP1B3 inhibitior | + | 0.9365 | 93.65% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6004 | 60.04% |
| P-glycoprotein inhibitior | - | 0.5706 | 57.06% |
| P-glycoprotein substrate | - | 0.8802 | 88.02% |
| CYP3A4 substrate | - | 0.5434 | 54.34% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | - | 0.8444 | 84.44% |
| CYP3A4 inhibition | - | 0.6980 | 69.80% |
| CYP2C9 inhibition | - | 0.9032 | 90.32% |
| CYP2C19 inhibition | - | 0.8891 | 88.91% |
| CYP2D6 inhibition | - | 0.9382 | 93.82% |
| CYP1A2 inhibition | - | 0.7997 | 79.97% |
| CYP2C8 inhibition | - | 0.9629 | 96.29% |
| CYP inhibitory promiscuity | - | 0.9913 | 99.13% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.7102 | 71.02% |
| Eye corrosion | - | 0.9654 | 96.54% |
| Eye irritation | - | 0.8467 | 84.67% |
| Skin irritation | - | 0.7120 | 71.20% |
| Skin corrosion | - | 0.9006 | 90.06% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4508 | 45.08% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.8250 | 82.50% |
| skin sensitisation | - | 0.8693 | 86.93% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5038 | 50.38% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.5665 | 56.65% |
| Acute Oral Toxicity (c) | III | 0.5745 | 57.45% |
| Estrogen receptor binding | + | 0.6995 | 69.95% |
| Androgen receptor binding | + | 0.5309 | 53.09% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5909 | 59.09% |
| Aromatase binding | - | 0.4926 | 49.26% |
| PPAR gamma | - | 0.5604 | 56.04% |
| Honey bee toxicity | - | 0.9224 | 92.24% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9528 | 95.28% |
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 | 90.91% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.55% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.72% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.71% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.83% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.16% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.62% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.49% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.01% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.33% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5248782 |
| LOTUS | LTS0260397 |
| wikiData | Q105189281 |