[(Z,3R)-3-hydroxyicos-11-enyl] (Z)-icos-4-enoate
| Internal ID | b4616b79-e1e7-40db-b5da-60327839ae83 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Wax esters > Wax monoesters |
| IUPAC Name | [(Z,3R)-3-hydroxyicos-11-enyl] (Z)-icos-4-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H76O3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-40(42)43-38-37-39(41)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h18,21,30,32,39,41H,3-17,19-20,22-29,31,33-38H2,1-2H3/b21-18-,32-30-/t39-/m1/s1 |
| InChI Key | RZYBWOOUJSIHDK-VWEIRRTMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H76O3 |
| Molecular Weight | 605.00 g/mol |
| Exact Mass | 604.57944628 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 16.50 |
| Atomic LogP (AlogP) | 13.14 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 35 |
| There are no found synonyms. |
![2D Structure of [(Z,3R)-3-hydroxyicos-11-enyl] (Z)-icos-4-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/z3r-3-hydroxyicos-11-enyl-z-icos-4-enoate.jpg "2D Structure of [(Z,3R)-3-hydroxyicos-11-enyl] (Z)-icos-4-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | - | 0.7636 | 76.36% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7732 | 77.32% |
| OATP2B1 inhibitior | - | 0.8552 | 85.52% |
| OATP1B1 inhibitior | + | 0.8381 | 83.81% |
| OATP1B3 inhibitior | + | 0.9020 | 90.20% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9164 | 91.64% |
| P-glycoprotein inhibitior | + | 0.5904 | 59.04% |
| P-glycoprotein substrate | - | 0.8486 | 84.86% |
| CYP3A4 substrate | + | 0.5371 | 53.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8584 | 85.84% |
| CYP3A4 inhibition | - | 0.8595 | 85.95% |
| CYP2C9 inhibition | - | 0.8643 | 86.43% |
| CYP2C19 inhibition | - | 0.8750 | 87.50% |
| CYP2D6 inhibition | - | 0.9086 | 90.86% |
| CYP1A2 inhibition | - | 0.5472 | 54.72% |
| CYP2C8 inhibition | - | 0.7994 | 79.94% |
| CYP inhibitory promiscuity | - | 0.7975 | 79.75% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.6730 | 67.30% |
| Eye corrosion | - | 0.6550 | 65.50% |
| Eye irritation | - | 0.6815 | 68.15% |
| Skin irritation | - | 0.6675 | 66.75% |
| Skin corrosion | - | 0.9385 | 93.85% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6966 | 69.66% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.7250 | 72.50% |
| skin sensitisation | + | 0.5241 | 52.41% |
| Respiratory toxicity | - | 0.8333 | 83.33% |
| Reproductive toxicity | - | 0.8854 | 88.54% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6151 | 61.51% |
| Acute Oral Toxicity (c) | IV | 0.6765 | 67.65% |
| Estrogen receptor binding | + | 0.7388 | 73.88% |
| Androgen receptor binding | - | 0.7473 | 74.73% |
| Thyroid receptor binding | - | 0.5878 | 58.78% |
| Glucocorticoid receptor binding | + | 0.5604 | 56.04% |
| Aromatase binding | - | 0.6711 | 67.11% |
| PPAR gamma | + | 0.5658 | 56.58% |
| Honey bee toxicity | - | 0.9680 | 96.80% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.6178 | 61.78% |
| Fish aquatic toxicity | + | 0.9543 | 95.43% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.53% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.45% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.93% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.41% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.59% | 92.08% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 90.86% | 91.81% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.58% | 85.94% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.39% | 98.03% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.20% | 89.63% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 87.02% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.39% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.81% | 90.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.62% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.12% | 92.86% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.72% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.57% | 96.47% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.39% | 89.34% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.38% | 97.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.21% | 94.45% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.64% | 87.45% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.04% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.78% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.13% | 94.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.75% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.53% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.41% | 96.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.51% | 97.25% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.41% | 93.31% |
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 | 163190051 |
| LOTUS | LTS0233406 |
| wikiData | Q105248706 |