[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] hexadecanoate
| Internal ID | 7521f924-e188-4b01-af5f-b10a35d6ead9 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] hexadecanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(26)29-17-19(25)22(28)21(27)18(24)16-23/h18-19,21-25,27-28H,2-17H2,1H3/t18-,19-,21-,22-/m1/s1 |
| InChI Key | OZVSZAQHQAHZNC-UGESXGAOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H44O7 |
| Molecular Weight | 420.60 g/mol |
| Exact Mass | 420.30870374 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 2.45 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 20 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] hexadecanoate](https://plantaedb.com/storage/docs/compounds/2023/07/d-mannitol-1-hexadecanoate.jpg "2D Structure of [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] hexadecanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6821 | 68.21% |
| Caco-2 | - | 0.7988 | 79.88% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.7704 | 77.04% |
| OATP2B1 inhibitior | - | 0.8549 | 85.49% |
| OATP1B1 inhibitior | + | 0.9263 | 92.63% |
| OATP1B3 inhibitior | + | 0.9273 | 92.73% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.6971 | 69.71% |
| P-glycoprotein inhibitior | - | 0.7515 | 75.15% |
| P-glycoprotein substrate | - | 0.8440 | 84.40% |
| CYP3A4 substrate | - | 0.5503 | 55.03% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8558 | 85.58% |
| CYP3A4 inhibition | - | 0.8623 | 86.23% |
| CYP2C9 inhibition | - | 0.8459 | 84.59% |
| CYP2C19 inhibition | - | 0.8440 | 84.40% |
| CYP2D6 inhibition | - | 0.8794 | 87.94% |
| CYP1A2 inhibition | - | 0.6341 | 63.41% |
| CYP2C8 inhibition | - | 0.9331 | 93.31% |
| CYP inhibitory promiscuity | - | 0.9404 | 94.04% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.7301 | 73.01% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.8303 | 83.03% |
| Skin irritation | - | 0.8903 | 89.03% |
| Skin corrosion | - | 0.9818 | 98.18% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5513 | 55.13% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5123 | 51.23% |
| skin sensitisation | - | 0.9153 | 91.53% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.9889 | 98.89% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.4538 | 45.38% |
| Acute Oral Toxicity (c) | IV | 0.7398 | 73.98% |
| Estrogen receptor binding | - | 0.6955 | 69.55% |
| Androgen receptor binding | - | 0.8392 | 83.92% |
| Thyroid receptor binding | - | 0.7259 | 72.59% |
| Glucocorticoid receptor binding | - | 0.6046 | 60.46% |
| Aromatase binding | - | 0.7811 | 78.11% |
| PPAR gamma | - | 0.6344 | 63.44% |
| Honey bee toxicity | - | 0.9815 | 98.15% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5939 | 59.39% |
| Fish aquatic toxicity | + | 0.7331 | 73.31% |
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 | 97.33% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.06% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.05% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.22% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.81% | 89.63% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.47% | 98.03% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.37% | 85.94% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.32% | 92.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.11% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.89% | 97.25% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.73% | 92.86% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.41% | 87.45% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.21% | 91.81% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.04% | 92.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.77% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.68% | 96.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.62% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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