3-Hydroxy-2,4-dimethylheptacosyl acetate
| Internal ID | 8decc2fb-2678-48a2-93f3-ff2f2ab57fe5 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | (3-hydroxy-2,4-dimethylheptacosyl) acetate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCCCCCCCCC(C)C(C(C)COC(=O)C)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCCCCCCCCC(C)C(C(C)COC(=O)C)O |
| InChI | InChI=1S/C31H62O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28(2)31(33)29(3)27-34-30(4)32/h28-29,31,33H,5-27H2,1-4H3 |
| InChI Key | RYPFOCBQDJKYPW-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H62O3 |
| Molecular Weight | 482.80 g/mol |
| Exact Mass | 482.46989584 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 13.40 |
| Atomic LogP (AlogP) | 9.78 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 26 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9877 | 98.77% |
| Caco-2 | - | 0.7317 | 73.17% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8108 | 81.08% |
| OATP2B1 inhibitior | - | 0.8554 | 85.54% |
| OATP1B1 inhibitior | + | 0.9359 | 93.59% |
| OATP1B3 inhibitior | + | 0.9320 | 93.20% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8708 | 87.08% |
| P-glycoprotein inhibitior | - | 0.4635 | 46.35% |
| P-glycoprotein substrate | - | 0.7968 | 79.68% |
| CYP3A4 substrate | - | 0.5435 | 54.35% |
| CYP2C9 substrate | - | 0.6036 | 60.36% |
| CYP2D6 substrate | - | 0.8504 | 85.04% |
| CYP3A4 inhibition | - | 0.9040 | 90.40% |
| CYP2C9 inhibition | - | 0.7265 | 72.65% |
| CYP2C19 inhibition | - | 0.8250 | 82.50% |
| CYP2D6 inhibition | - | 0.8918 | 89.18% |
| CYP1A2 inhibition | - | 0.6201 | 62.01% |
| CYP2C8 inhibition | - | 0.9528 | 95.28% |
| CYP inhibitory promiscuity | - | 0.7749 | 77.49% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7123 | 71.23% |
| Carcinogenicity (trinary) | Non-required | 0.5905 | 59.05% |
| Eye corrosion | + | 0.4762 | 47.62% |
| Eye irritation | - | 0.6400 | 64.00% |
| Skin irritation | - | 0.8517 | 85.17% |
| Skin corrosion | - | 0.9795 | 97.95% |
| Ames mutagenesis | - | 0.9200 | 92.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5732 | 57.32% |
| skin sensitisation | + | 0.6702 | 67.02% |
| Respiratory toxicity | - | 0.9111 | 91.11% |
| Reproductive toxicity | - | 0.7812 | 78.12% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.7811 | 78.11% |
| Acute Oral Toxicity (c) | III | 0.6019 | 60.19% |
| Estrogen receptor binding | - | 0.5878 | 58.78% |
| Androgen receptor binding | - | 0.5748 | 57.48% |
| Thyroid receptor binding | - | 0.6349 | 63.49% |
| Glucocorticoid receptor binding | - | 0.5189 | 51.89% |
| Aromatase binding | - | 0.5934 | 59.34% |
| PPAR gamma | + | 0.5394 | 53.94% |
| Honey bee toxicity | - | 0.9758 | 97.58% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5415 | 54.15% |
| Fish aquatic toxicity | + | 0.9633 | 96.33% |
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 |
|---|---|---|---|---|
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 97.85% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.10% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.59% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.74% | 92.86% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.38% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.37% | 97.25% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 88.59% | 85.94% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 88.24% | 87.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.62% | 89.63% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.38% | 97.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.35% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.91% | 100.00% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 85.57% | 90.24% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.56% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.05% | 94.45% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.01% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.39% | 89.34% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.31% | 98.03% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.26% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.02% | 92.08% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.83% | 91.81% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 81.95% | 92.26% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.94% | 94.33% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.58% | 82.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.29% | 100.00% |
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 | 139587612 |
| LOTUS | LTS0209167 |
| wikiData | Q77570357 |