[5-(1-Hydroxydec-9-enyl)-2-pentyloxolan-3-yl] hexadecanoate
| Internal ID | 491cb3b7-7d18-419b-825e-9aeeedb5b684 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds |
| IUPAC Name | [5-(1-hydroxydec-9-enyl)-2-pentyloxolan-3-yl] hexadecanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H66O4/c1-4-7-10-12-14-15-16-17-18-19-21-23-26-29-35(37)39-34-30-33(38-32(34)28-24-9-6-3)31(36)27-25-22-20-13-11-8-5-2/h5,31-34,36H,2,4,6-30H2,1,3H3 |
| InChI Key | BWMRCMOKZYMFCF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H66O4 |
| Molecular Weight | 550.90 g/mol |
| Exact Mass | 550.49611058 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 13.30 |
| Atomic LogP (AlogP) | 10.39 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 28 |
| There are no found synonyms. |
![2D Structure of [5-(1-Hydroxydec-9-enyl)-2-pentyloxolan-3-yl] hexadecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/5-1-hydroxydec-9-enyl-2-pentyloxolan-3-yl-hexadecanoate.jpg "2D Structure of [5-(1-Hydroxydec-9-enyl)-2-pentyloxolan-3-yl] hexadecanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9686 | 96.86% |
| Caco-2 | - | 0.7218 | 72.18% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6481 | 64.81% |
| OATP2B1 inhibitior | - | 0.5753 | 57.53% |
| OATP1B1 inhibitior | + | 0.8952 | 89.52% |
| OATP1B3 inhibitior | + | 0.9001 | 90.01% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6580 | 65.80% |
| P-glycoprotein inhibitior | - | 0.4716 | 47.16% |
| P-glycoprotein substrate | - | 0.6393 | 63.93% |
| CYP3A4 substrate | + | 0.6336 | 63.36% |
| CYP2C9 substrate | - | 0.8047 | 80.47% |
| CYP2D6 substrate | - | 0.8600 | 86.00% |
| CYP3A4 inhibition | + | 0.5212 | 52.12% |
| CYP2C9 inhibition | - | 0.8594 | 85.94% |
| CYP2C19 inhibition | - | 0.5655 | 56.55% |
| CYP2D6 inhibition | - | 0.9326 | 93.26% |
| CYP1A2 inhibition | - | 0.7431 | 74.31% |
| CYP2C8 inhibition | - | 0.6788 | 67.88% |
| CYP inhibitory promiscuity | - | 0.8546 | 85.46% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7092 | 70.92% |
| Eye corrosion | - | 0.9760 | 97.60% |
| Eye irritation | - | 0.7773 | 77.73% |
| Skin irritation | + | 0.5618 | 56.18% |
| Skin corrosion | - | 0.8998 | 89.98% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6834 | 68.34% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6289 | 62.89% |
| skin sensitisation | - | 0.8176 | 81.76% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6446 | 64.46% |
| Acute Oral Toxicity (c) | III | 0.4471 | 44.71% |
| Estrogen receptor binding | + | 0.6124 | 61.24% |
| Androgen receptor binding | - | 0.7484 | 74.84% |
| Thyroid receptor binding | - | 0.6590 | 65.90% |
| Glucocorticoid receptor binding | - | 0.5339 | 53.39% |
| Aromatase binding | - | 0.7294 | 72.94% |
| PPAR gamma | + | 0.5289 | 52.89% |
| Honey bee toxicity | - | 0.8391 | 83.91% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6889 | 68.89% |
| Fish aquatic toxicity | + | 0.9839 | 98.39% |
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 | 98.17% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.89% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.67% | 98.95% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 95.21% | 98.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.03% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.87% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.74% | 89.63% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.97% | 97.29% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.92% | 91.19% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.44% | 95.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.78% | 97.79% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.58% | 92.50% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.44% | 85.94% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 89.87% | 95.71% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.12% | 92.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.09% | 96.47% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.96% | 96.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.21% | 97.25% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.20% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.20% | 92.86% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.70% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.63% | 91.81% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.92% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.92% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.17% | 94.73% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.81% | 95.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.32% | 82.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.27% | 97.21% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.26% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.20% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.56% | 94.33% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.89% | 92.88% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.55% | 94.66% |
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| PubChem | 73811820 |
| LOTUS | LTS0244416 |
| wikiData | Q104947393 |