[5-Hydroxy-5-(1-hydroxytridecyl)-4-oxocyclopent-2-en-1-yl] acetate
| Internal ID | 3202cb78-14d9-482c-bc1f-0d670aaf2f4c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | [5-hydroxy-5-(1-hydroxytridecyl)-4-oxocyclopent-2-en-1-yl] acetate |
| SMILES (Canonical) | CCCCCCCCCCCCC(C1(C(C=CC1=O)OC(=O)C)O)O |
| SMILES (Isomeric) | CCCCCCCCCCCCC(C1(C(C=CC1=O)OC(=O)C)O)O |
| InChI | InChI=1S/C20H34O5/c1-3-4-5-6-7-8-9-10-11-12-13-17(22)20(24)18(23)14-15-19(20)25-16(2)21/h14-15,17,19,22,24H,3-13H2,1-2H3 |
| InChI Key | IRRNJKVWWBHIHN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O5 |
| Molecular Weight | 354.50 g/mol |
| Exact Mass | 354.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 3.46 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of [5-Hydroxy-5-(1-hydroxytridecyl)-4-oxocyclopent-2-en-1-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5-hydroxy-5-1-hydroxytridecyl-4-oxocyclopent-2-en-1-yl-acetate.jpg "2D Structure of [5-Hydroxy-5-(1-hydroxytridecyl)-4-oxocyclopent-2-en-1-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9427 | 94.27% |
| Caco-2 | - | 0.6827 | 68.27% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.8523 | 85.23% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.9237 | 92.37% |
| OATP1B3 inhibitior | + | 0.9128 | 91.28% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7177 | 71.77% |
| P-glycoprotein inhibitior | - | 0.6623 | 66.23% |
| P-glycoprotein substrate | - | 0.6053 | 60.53% |
| CYP3A4 substrate | + | 0.5578 | 55.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8959 | 89.59% |
| CYP3A4 inhibition | - | 0.7769 | 77.69% |
| CYP2C9 inhibition | - | 0.8634 | 86.34% |
| CYP2C19 inhibition | - | 0.7463 | 74.63% |
| CYP2D6 inhibition | - | 0.9283 | 92.83% |
| CYP1A2 inhibition | - | 0.7978 | 79.78% |
| CYP2C8 inhibition | - | 0.8648 | 86.48% |
| CYP inhibitory promiscuity | - | 0.9783 | 97.83% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.7008 | 70.08% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.7935 | 79.35% |
| Skin irritation | + | 0.4904 | 49.04% |
| Skin corrosion | - | 0.9295 | 92.95% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5536 | 55.36% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5033 | 50.33% |
| skin sensitisation | - | 0.8196 | 81.96% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.4816 | 48.16% |
| Acute Oral Toxicity (c) | II | 0.3833 | 38.33% |
| Estrogen receptor binding | + | 0.6436 | 64.36% |
| Androgen receptor binding | - | 0.6557 | 65.57% |
| Thyroid receptor binding | + | 0.5743 | 57.43% |
| Glucocorticoid receptor binding | + | 0.7410 | 74.10% |
| Aromatase binding | - | 0.6820 | 68.20% |
| PPAR gamma | + | 0.6647 | 66.47% |
| Honey bee toxicity | - | 0.9435 | 94.35% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6573 | 65.73% |
| Fish aquatic toxicity | + | 0.9876 | 98.76% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.21% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.00% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.93% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.92% | 94.45% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.61% | 97.29% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.54% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.48% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.29% | 99.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.01% | 92.86% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.90% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.28% | 94.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.28% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.77% | 97.79% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.76% | 85.94% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.09% | 91.81% |
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 | 11291187 |
| LOTUS | LTS0235732 |
| wikiData | Q104169053 |