5-[3-[(E)-hexadec-11-enoxy]-2-hydroxypropoxy]cyclopentane-1,2,3,4-tetrol
| Internal ID | c2d84343-ca28-474e-97a2-f20c9f395def |
| Taxonomy | Lipids and lipid-like molecules > Glycerolipids > Glycerol ethers |
| IUPAC Name | 5-[3-[(E)-hexadec-11-enoxy]-2-hydroxypropoxy]cyclopentane-1,2,3,4-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H46O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-30-17-19(25)18-31-24-22(28)20(26)21(27)23(24)29/h5-6,19-29H,2-4,7-18H2,1H3/b6-5+ |
| InChI Key | LZBKVGIBSWELEF-AATRIKPKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H46O7 |
| Molecular Weight | 446.60 g/mol |
| Exact Mass | 446.32435380 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 2.46 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
![2D Structure of 5-[3-[(E)-hexadec-11-enoxy]-2-hydroxypropoxy]cyclopentane-1,2,3,4-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/5-3-e-hexadec-11-enoxy-2-hydroxypropoxycyclopentane-1234-tetrol.jpg "2D Structure of 5-[3-[(E)-hexadec-11-enoxy]-2-hydroxypropoxy]cyclopentane-1,2,3,4-tetrol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8547 | 85.47% |
| Caco-2 | - | 0.7865 | 78.65% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5897 | 58.97% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.8740 | 87.40% |
| OATP1B3 inhibitior | + | 0.9421 | 94.21% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7838 | 78.38% |
| BSEP inhibitior | + | 0.6125 | 61.25% |
| P-glycoprotein inhibitior | - | 0.6239 | 62.39% |
| P-glycoprotein substrate | - | 0.8175 | 81.75% |
| CYP3A4 substrate | + | 0.5293 | 52.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7476 | 74.76% |
| CYP3A4 inhibition | - | 0.9181 | 91.81% |
| CYP2C9 inhibition | - | 0.8819 | 88.19% |
| CYP2C19 inhibition | - | 0.8107 | 81.07% |
| CYP2D6 inhibition | - | 0.8785 | 87.85% |
| CYP1A2 inhibition | - | 0.7595 | 75.95% |
| CYP2C8 inhibition | - | 0.7963 | 79.63% |
| CYP inhibitory promiscuity | - | 0.9495 | 94.95% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.7206 | 72.06% |
| Eye corrosion | - | 0.9829 | 98.29% |
| Eye irritation | - | 0.8794 | 87.94% |
| Skin irritation | - | 0.6124 | 61.24% |
| Skin corrosion | - | 0.9483 | 94.83% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7063 | 70.63% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.7698 | 76.98% |
| skin sensitisation | - | 0.6871 | 68.71% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7287 | 72.87% |
| Acute Oral Toxicity (c) | III | 0.6770 | 67.70% |
| Estrogen receptor binding | + | 0.5901 | 59.01% |
| Androgen receptor binding | - | 0.6581 | 65.81% |
| Thyroid receptor binding | - | 0.5957 | 59.57% |
| Glucocorticoid receptor binding | - | 0.5635 | 56.35% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.5478 | 54.78% |
| Honey bee toxicity | - | 0.9300 | 93.00% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5176 | 51.76% |
| Fish aquatic toxicity | + | 0.8183 | 81.83% |
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 | 97.05% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.91% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.36% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.04% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 93.50% | 85.94% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.96% | 95.58% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.64% | 100.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 88.19% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.87% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.80% | 97.21% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 87.55% | 90.75% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.95% | 92.86% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.16% | 92.88% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.28% | 93.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.27% | 92.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.59% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.91% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.42% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.60% | 96.47% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 81.27% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.64% | 95.89% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.31% | 87.45% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.22% | 93.31% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.08% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.04% | 98.03% |
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 | 21778554 |
| LOTUS | LTS0115791 |
| wikiData | Q105159752 |