[3,5-Diacetyloxy-2-(hydroxymethyl)-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] tetradecanoate
| Internal ID | 9df44397-0b9b-41e4-b9db-5b198a8a93b3 |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | [3,5-diacetyloxy-2-(hydroxymethyl)-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] tetradecanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H50O12/c1-4-5-6-7-8-9-10-11-12-13-14-15-24(35)40-26-25(37-19(2)31)23(17-30)39-28(27(26)38-20(3)32)36-18-22(34)21(33)16-29/h21-23,25-30,33-34H,4-18H2,1-3H3 |
| InChI Key | JFBWFXJEFQUINM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H50O12 |
| Molecular Weight | 578.70 g/mol |
| Exact Mass | 578.33022703 g/mol |
| Topological Polar Surface Area (TPSA) | 178.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 1.91 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 21 |
| There are no found synonyms. |
![2D Structure of [3,5-Diacetyloxy-2-(hydroxymethyl)-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] tetradecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/35-diacetyloxy-2-hydroxymethyl-6-234-trihydroxybutoxyoxan-4-yl-tetradecanoate.jpg "2D Structure of [3,5-Diacetyloxy-2-(hydroxymethyl)-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] tetradecanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6661 | 66.61% |
| Caco-2 | - | 0.8299 | 82.99% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8507 | 85.07% |
| OATP2B1 inhibitior | - | 0.5717 | 57.17% |
| OATP1B1 inhibitior | + | 0.8593 | 85.93% |
| OATP1B3 inhibitior | + | 0.8967 | 89.67% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.7958 | 79.58% |
| P-glycoprotein inhibitior | + | 0.6039 | 60.39% |
| P-glycoprotein substrate | - | 0.7617 | 76.17% |
| CYP3A4 substrate | + | 0.5887 | 58.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8885 | 88.85% |
| CYP3A4 inhibition | - | 0.5269 | 52.69% |
| CYP2C9 inhibition | - | 0.9024 | 90.24% |
| CYP2C19 inhibition | - | 0.7957 | 79.57% |
| CYP2D6 inhibition | - | 0.9305 | 93.05% |
| CYP1A2 inhibition | - | 0.8861 | 88.61% |
| CYP2C8 inhibition | - | 0.8100 | 81.00% |
| CYP inhibitory promiscuity | - | 0.9844 | 98.44% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7531 | 75.31% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.8800 | 88.00% |
| Skin irritation | - | 0.7964 | 79.64% |
| Skin corrosion | - | 0.9683 | 96.83% |
| Ames mutagenesis | - | 0.9300 | 93.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5141 | 51.41% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5885 | 58.85% |
| skin sensitisation | - | 0.9380 | 93.80% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.4583 | 45.83% |
| Acute Oral Toxicity (c) | III | 0.6037 | 60.37% |
| Estrogen receptor binding | + | 0.7304 | 73.04% |
| Androgen receptor binding | - | 0.5839 | 58.39% |
| Thyroid receptor binding | - | 0.7068 | 70.68% |
| Glucocorticoid receptor binding | - | 0.6007 | 60.07% |
| Aromatase binding | - | 0.5465 | 54.65% |
| PPAR gamma | + | 0.5327 | 53.27% |
| Honey bee toxicity | - | 0.9090 | 90.90% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5349 | 53.49% |
| Fish aquatic toxicity | + | 0.8061 | 80.61% |
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 | 98.50% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 97.55% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.75% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.23% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 95.78% | 92.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.19% | 83.82% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.14% | 85.94% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.93% | 92.86% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.64% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.61% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.14% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.09% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.91% | 100.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.45% | 83.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.27% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.84% | 94.45% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 85.75% | 82.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.07% | 96.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.89% | 97.79% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.87% | 92.08% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.29% | 98.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.79% | 93.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.65% | 94.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.59% | 96.47% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.33% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162926609 |
| LOTUS | LTS0110270 |
| wikiData | Q104169455 |