[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 9-hydroxy-3-methyldec-2-enoate
| Internal ID | 2374730a-7623-4e3f-a3c6-3e9aae130050 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 9-hydroxy-3-methyldec-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H30O8/c1-10(6-4-3-5-7-11(2)19)8-13(20)25-17-16(23)15(22)14(21)12(9-18)24-17/h8,11-12,14-19,21-23H,3-7,9H2,1-2H3 |
| InChI Key | JYRHXVRNJRAAQM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H30O8 |
| Molecular Weight | 362.40 g/mol |
| Exact Mass | 362.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | -0.39 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 9-hydroxy-3-methyldec-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/345-trihydroxy-6-hydroxymethyloxan-2-yl-9-hydroxy-3-methyldec-2-enoate.jpg "2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 9-hydroxy-3-methyldec-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4721 | 47.21% |
| Caco-2 | - | 0.7802 | 78.02% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.8714 | 87.14% |
| Subcellular localzation | Mitochondria | 0.8798 | 87.98% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.8981 | 89.81% |
| OATP1B3 inhibitior | + | 0.9174 | 91.74% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6292 | 62.92% |
| BSEP inhibitior | - | 0.9505 | 95.05% |
| P-glycoprotein inhibitior | - | 0.8532 | 85.32% |
| P-glycoprotein substrate | - | 0.8364 | 83.64% |
| CYP3A4 substrate | + | 0.6000 | 60.00% |
| CYP2C9 substrate | + | 0.5958 | 59.58% |
| CYP2D6 substrate | - | 0.8823 | 88.23% |
| CYP3A4 inhibition | - | 0.8504 | 85.04% |
| CYP2C9 inhibition | - | 0.9103 | 91.03% |
| CYP2C19 inhibition | - | 0.8051 | 80.51% |
| CYP2D6 inhibition | - | 0.8945 | 89.45% |
| CYP1A2 inhibition | - | 0.8195 | 81.95% |
| CYP2C8 inhibition | - | 0.9096 | 90.96% |
| CYP inhibitory promiscuity | - | 0.9502 | 95.02% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7941 | 79.41% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9716 | 97.16% |
| Skin irritation | - | 0.7294 | 72.94% |
| Skin corrosion | - | 0.9678 | 96.78% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4692 | 46.92% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.8042 | 80.42% |
| skin sensitisation | - | 0.8574 | 85.74% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6294 | 62.94% |
| Acute Oral Toxicity (c) | III | 0.5910 | 59.10% |
| Estrogen receptor binding | - | 0.6096 | 60.96% |
| Androgen receptor binding | - | 0.6033 | 60.33% |
| Thyroid receptor binding | - | 0.5736 | 57.36% |
| Glucocorticoid receptor binding | + | 0.6461 | 64.61% |
| Aromatase binding | - | 0.6071 | 60.71% |
| PPAR gamma | - | 0.5513 | 55.13% |
| Honey bee toxicity | - | 0.6855 | 68.55% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6345 | 63.45% |
| Fish aquatic toxicity | + | 0.8824 | 88.24% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.40% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.91% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.38% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.37% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.06% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.59% | 96.47% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.43% | 97.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.05% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.38% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.08% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.68% | 92.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.35% | 93.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.04% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.02% | 94.45% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.99% | 91.24% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.99% | 82.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.36% | 95.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.90% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.46% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.95% | 89.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.83% | 98.10% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.65% | 90.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163065288 |
| LOTUS | LTS0156027 |
| wikiData | Q104170006 |