(10S,12S)-10-hydroxy-12-methyloxacyclododecane-2,5-dione
| Internal ID | 8f0b9e1d-cd54-40cb-a96c-7a1619026385 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | trans-(10S,12S)-10-hydroxy-12-methyl-oxacyclododecane-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H20O4/c1-9-8-11(14)5-3-2-4-10(13)6-7-12(15)16-9/h9,11,14H,2-8H2,1H3/t9-,11-/m0/s1 |
| InChI Key | SJESPTPLVNJOCS-ONGXEEELSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C12H20O4 |
| Molecular Weight | 228.28 g/mol |
| Exact Mass | 228.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.59 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| (10S,12S)-10-hydroxy-12-methyl-oxacyclododecane-2,5-dione |
| RefChem:68158 |
| CHEBI:218059 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9349 | 93.49% |
| Caco-2 | + | 0.8924 | 89.24% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7790 | 77.90% |
| OATP2B1 inhibitior | - | 0.8476 | 84.76% |
| OATP1B1 inhibitior | + | 0.9156 | 91.56% |
| OATP1B3 inhibitior | + | 0.9552 | 95.52% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8321 | 83.21% |
| BSEP inhibitior | - | 0.9094 | 90.94% |
| P-glycoprotein inhibitior | - | 0.9410 | 94.10% |
| P-glycoprotein substrate | - | 0.9300 | 93.00% |
| CYP3A4 substrate | - | 0.5401 | 54.01% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8404 | 84.04% |
| CYP3A4 inhibition | - | 0.8429 | 84.29% |
| CYP2C9 inhibition | - | 0.9297 | 92.97% |
| CYP2C19 inhibition | - | 0.9107 | 91.07% |
| CYP2D6 inhibition | - | 0.9616 | 96.16% |
| CYP1A2 inhibition | - | 0.7516 | 75.16% |
| CYP2C8 inhibition | - | 0.9511 | 95.11% |
| CYP inhibitory promiscuity | - | 0.9952 | 99.52% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6778 | 67.78% |
| Eye corrosion | - | 0.8433 | 84.33% |
| Eye irritation | + | 0.6618 | 66.18% |
| Skin irritation | - | 0.5461 | 54.61% |
| Skin corrosion | - | 0.7891 | 78.91% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6627 | 66.27% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6479 | 64.79% |
| skin sensitisation | - | 0.9231 | 92.31% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.5144 | 51.44% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5324 | 53.24% |
| Acute Oral Toxicity (c) | III | 0.6672 | 66.72% |
| Estrogen receptor binding | - | 0.6971 | 69.71% |
| Androgen receptor binding | - | 0.8745 | 87.45% |
| Thyroid receptor binding | - | 0.5898 | 58.98% |
| Glucocorticoid receptor binding | - | 0.4870 | 48.70% |
| Aromatase binding | - | 0.8201 | 82.01% |
| PPAR gamma | - | 0.7589 | 75.89% |
| Honey bee toxicity | - | 0.9263 | 92.63% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.6639 | 66.39% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.09% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.54% | 91.11% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.13% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.49% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.95% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.89% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.81% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.45% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.35% | 100.00% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.04% | 98.46% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.73% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.33% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102181685 |
| LOTUS | LTS0039615 |
| wikiData | Q77566057 |