(2S)-4-[(2S,12R)-2,12-dihydroxy-12-[(2S,5R)-5-[(2R,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]dodecyl]-2-methoxy-2H-furan-5-one
| Internal ID | 145c6fd4-3068-47ba-b8ec-ba2d7d69c576 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | (2S)-4-[(2S,12R)-2,12-dihydroxy-12-[(2S,5R)-5-[(2R,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]dodecyl]-2-methoxy-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H64O8/c1-3-4-5-6-7-10-13-16-19-29(38)31-21-23-33(42-31)34-24-22-32(43-34)30(39)20-17-14-11-8-9-12-15-18-28(37)25-27-26-35(41-2)44-36(27)40/h26,28-35,37-39H,3-25H2,1-2H3/t28-,29-,30+,31-,32-,33+,34+,35-/m0/s1 |
| InChI Key | XUTUBMYKOMDIAC-SCRMWOODSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H64O8 |
| Molecular Weight | 624.90 g/mol |
| Exact Mass | 624.46011900 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 8.70 |
| Atomic LogP (AlogP) | 7.05 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 25 |
| There are no found synonyms. |
![2D Structure of (2S)-4-[(2S,12R)-2,12-dihydroxy-12-[(2S,5R)-5-[(2R,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]dodecyl]-2-methoxy-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/062d4d60-8609-11ee-bcd6-1964b35fca6b.jpg "2D Structure of (2S)-4-[(2S,12R)-2,12-dihydroxy-12-[(2S,5R)-5-[(2R,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]dodecyl]-2-methoxy-2H-furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9709 | 97.09% |
| Caco-2 | - | 0.8310 | 83.10% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7482 | 74.82% |
| OATP2B1 inhibitior | - | 0.5641 | 56.41% |
| OATP1B1 inhibitior | + | 0.8777 | 87.77% |
| OATP1B3 inhibitior | + | 0.9312 | 93.12% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.4864 | 48.64% |
| P-glycoprotein inhibitior | + | 0.6464 | 64.64% |
| P-glycoprotein substrate | - | 0.5986 | 59.86% |
| CYP3A4 substrate | + | 0.6297 | 62.97% |
| CYP2C9 substrate | - | 0.6032 | 60.32% |
| CYP2D6 substrate | - | 0.8694 | 86.94% |
| CYP3A4 inhibition | - | 0.7261 | 72.61% |
| CYP2C9 inhibition | - | 0.8245 | 82.45% |
| CYP2C19 inhibition | - | 0.6302 | 63.02% |
| CYP2D6 inhibition | - | 0.9025 | 90.25% |
| CYP1A2 inhibition | - | 0.7527 | 75.27% |
| CYP2C8 inhibition | - | 0.6213 | 62.13% |
| CYP inhibitory promiscuity | - | 0.7557 | 75.57% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6121 | 61.21% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.8760 | 87.60% |
| Skin irritation | - | 0.6393 | 63.93% |
| Skin corrosion | - | 0.9398 | 93.98% |
| Ames mutagenesis | - | 0.7437 | 74.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3612 | 36.12% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.6166 | 61.66% |
| skin sensitisation | - | 0.8759 | 87.59% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.7617 | 76.17% |
| Acute Oral Toxicity (c) | II | 0.4442 | 44.42% |
| Estrogen receptor binding | + | 0.7463 | 74.63% |
| Androgen receptor binding | + | 0.5792 | 57.92% |
| Thyroid receptor binding | - | 0.6539 | 65.39% |
| Glucocorticoid receptor binding | - | 0.5594 | 55.94% |
| Aromatase binding | + | 0.5659 | 56.59% |
| PPAR gamma | + | 0.5611 | 56.11% |
| Honey bee toxicity | - | 0.8942 | 89.42% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6203 | 62.03% |
| Fish aquatic toxicity | + | 0.9566 | 95.66% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.46% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.63% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.94% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.47% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.86% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.67% | 94.73% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.46% | 85.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.00% | 95.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.76% | 92.88% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.29% | 91.81% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.01% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.62% | 95.89% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.15% | 89.63% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.04% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.95% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.81% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.66% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.36% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162915255 |
| LOTUS | LTS0138857 |
| wikiData | Q105342577 |