[5,13-Dihydroxy-14-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-4,6-dimethyltetradeca-3,7,9-trien-2-yl] pentanoate
| Internal ID | ff090e28-be33-41c0-9d74-648962785142 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | [5,13-dihydroxy-14-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-4,6-dimethyltetradeca-3,7,9-trien-2-yl] pentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H42O7/c1-7-8-15-24(29)33-20(4)16-19(3)25(30)18(2)13-11-9-10-12-14-22(28)17-23-21(5)26(31)27(6,32)34-23/h9-11,13,16,18,20,22,25,28,30,32H,7-8,12,14-15,17H2,1-6H3 |
| InChI Key | JIOBJQVDMQELKP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H42O7 |
| Molecular Weight | 478.60 g/mol |
| Exact Mass | 478.29305367 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.28 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of [5,13-Dihydroxy-14-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-4,6-dimethyltetradeca-3,7,9-trien-2-yl] pentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/dd078ab0-85b4-11ee-b68c-05679ddb5a4e.jpg "2D Structure of [5,13-Dihydroxy-14-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-4,6-dimethyltetradeca-3,7,9-trien-2-yl] pentanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9350 | 93.50% |
| Caco-2 | - | 0.7469 | 74.69% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6911 | 69.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8103 | 81.03% |
| OATP1B3 inhibitior | + | 0.9359 | 93.59% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6475 | 64.75% |
| P-glycoprotein inhibitior | + | 0.7226 | 72.26% |
| P-glycoprotein substrate | - | 0.5093 | 50.93% |
| CYP3A4 substrate | + | 0.6751 | 67.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8921 | 89.21% |
| CYP3A4 inhibition | + | 0.6882 | 68.82% |
| CYP2C9 inhibition | - | 0.7359 | 73.59% |
| CYP2C19 inhibition | + | 0.5191 | 51.91% |
| CYP2D6 inhibition | - | 0.9121 | 91.21% |
| CYP1A2 inhibition | - | 0.7070 | 70.70% |
| CYP2C8 inhibition | + | 0.5435 | 54.35% |
| CYP inhibitory promiscuity | - | 0.8352 | 83.52% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6052 | 60.52% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | - | 0.9596 | 95.96% |
| Skin irritation | + | 0.5303 | 53.03% |
| Skin corrosion | - | 0.9086 | 90.86% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7225 | 72.25% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5950 | 59.50% |
| skin sensitisation | - | 0.8676 | 86.76% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6315 | 63.15% |
| Acute Oral Toxicity (c) | III | 0.3681 | 36.81% |
| Estrogen receptor binding | + | 0.5959 | 59.59% |
| Androgen receptor binding | - | 0.4851 | 48.51% |
| Thyroid receptor binding | + | 0.5307 | 53.07% |
| Glucocorticoid receptor binding | + | 0.7468 | 74.68% |
| Aromatase binding | + | 0.5449 | 54.49% |
| PPAR gamma | - | 0.5191 | 51.91% |
| Honey bee toxicity | - | 0.8531 | 85.31% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9666 | 96.66% |
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 | 99.16% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.98% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.91% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.00% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.02% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.58% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.42% | 85.14% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 88.07% | 85.94% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.52% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.31% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.52% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.15% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.66% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.01% | 86.33% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.60% | 82.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.62% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.60% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.45% | 90.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.10% | 98.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.96% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.34% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.73% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162815646 |
| LOTUS | LTS0182846 |
| wikiData | Q104169573 |