(3,4,5-Trihydroxy-6-methyloxan-2-yl) 2-(14-hydroxypentadecyl)-4-methyl-5-oxooxolane-3-carboxylate
| Internal ID | f15e11e7-0667-4a11-8a52-f0f8de7f2672 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | (3,4,5-trihydroxy-6-methyloxan-2-yl) 2-(14-hydroxypentadecyl)-4-methyl-5-oxooxolane-3-carboxylate |
| SMILES (Canonical) | CC1C(C(OC1=O)CCCCCCCCCCCCCC(C)O)C(=O)OC2C(C(C(C(O2)C)O)O)O |
| SMILES (Isomeric) | CC1C(C(OC1=O)CCCCCCCCCCCCCC(C)O)C(=O)OC2C(C(C(C(O2)C)O)O)O |
| InChI | InChI=1S/C27H48O9/c1-17(28)15-13-11-9-7-5-4-6-8-10-12-14-16-20-21(18(2)25(32)35-20)26(33)36-27-24(31)23(30)22(29)19(3)34-27/h17-24,27-31H,4-16H2,1-3H3 |
| InChI Key | WVLTWEKHRUPRDD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H48O9 |
| Molecular Weight | 516.70 g/mol |
| Exact Mass | 516.32983310 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 2.99 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6496 | 64.96% |
| Caco-2 | - | 0.7777 | 77.77% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8052 | 80.52% |
| OATP2B1 inhibitior | - | 0.5719 | 57.19% |
| OATP1B1 inhibitior | + | 0.9149 | 91.49% |
| OATP1B3 inhibitior | + | 0.8850 | 88.50% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.5288 | 52.88% |
| P-glycoprotein inhibitior | - | 0.4502 | 45.02% |
| P-glycoprotein substrate | - | 0.6547 | 65.47% |
| CYP3A4 substrate | + | 0.6139 | 61.39% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8796 | 87.96% |
| CYP3A4 inhibition | - | 0.7491 | 74.91% |
| CYP2C9 inhibition | - | 0.8976 | 89.76% |
| CYP2C19 inhibition | - | 0.8463 | 84.63% |
| CYP2D6 inhibition | - | 0.9337 | 93.37% |
| CYP1A2 inhibition | - | 0.8914 | 89.14% |
| CYP2C8 inhibition | - | 0.9044 | 90.44% |
| CYP inhibitory promiscuity | - | 0.9745 | 97.45% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7312 | 73.12% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9130 | 91.30% |
| Skin irritation | - | 0.6563 | 65.63% |
| Skin corrosion | - | 0.9253 | 92.53% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5717 | 57.17% |
| skin sensitisation | - | 0.9175 | 91.75% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.4903 | 49.03% |
| Acute Oral Toxicity (c) | III | 0.3494 | 34.94% |
| Estrogen receptor binding | + | 0.6453 | 64.53% |
| Androgen receptor binding | - | 0.5322 | 53.22% |
| Thyroid receptor binding | - | 0.6360 | 63.60% |
| Glucocorticoid receptor binding | - | 0.5438 | 54.38% |
| Aromatase binding | - | 0.5422 | 54.22% |
| PPAR gamma | - | 0.5166 | 51.66% |
| Honey bee toxicity | - | 0.8152 | 81.52% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5488 | 54.88% |
| Fish aquatic toxicity | + | 0.8880 | 88.80% |
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 | 96.56% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.47% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.10% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.42% | 91.11% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 92.40% | 85.31% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.40% | 94.73% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.33% | 96.47% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.32% | 90.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.98% | 99.17% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.90% | 97.36% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.59% | 97.29% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.64% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.13% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.74% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.27% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.52% | 95.56% |
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 | 162853203 |
| LOTUS | LTS0011411 |
| wikiData | Q105313598 |