[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-(4-methyl-2,5-dioxopyrrol-3-yl)propanoate
| Internal ID | bf774431-b1cb-445d-ad55-e60023831f41 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-(4-methyl-2,5-dioxopyrrol-3-yl)propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H47NO4/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)18-19-33-26(30)17-16-25-24(6)27(31)29-28(25)32/h18,20-22H,7-17,19H2,1-6H3,(H,29,31,32)/b23-18+/t21-,22-/m1/s1 |
| InChI Key | HGGYIQWUUJPSKB-MRIFWDATSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H47NO4 |
| Molecular Weight | 461.70 g/mol |
| Exact Mass | 461.35050898 g/mol |
| Topological Polar Surface Area (TPSA) | 72.50 Ų |
| XlogP | 8.40 |
| Atomic LogP (AlogP) | 6.67 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 17 |
| BDBM50041384 |
![2D Structure of [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-(4-methyl-2,5-dioxopyrrol-3-yl)propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/e7r11r-371115-tetramethylhexadec-2-enyl-3-4-methyl-25-dioxopyrrol-3-ylpropanoate.jpg "2D Structure of [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-(4-methyl-2,5-dioxopyrrol-3-yl)propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9875 | 98.75% |
| Caco-2 | - | 0.6274 | 62.74% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8016 | 80.16% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.9060 | 90.60% |
| OATP1B3 inhibitior | + | 0.9124 | 91.24% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9332 | 93.32% |
| P-glycoprotein inhibitior | + | 0.6031 | 60.31% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6174 | 61.74% |
| CYP2C9 substrate | - | 0.5839 | 58.39% |
| CYP2D6 substrate | - | 0.9077 | 90.77% |
| CYP3A4 inhibition | - | 0.8620 | 86.20% |
| CYP2C9 inhibition | - | 0.6613 | 66.13% |
| CYP2C19 inhibition | - | 0.6891 | 68.91% |
| CYP2D6 inhibition | - | 0.9178 | 91.78% |
| CYP1A2 inhibition | - | 0.6391 | 63.91% |
| CYP2C8 inhibition | - | 0.8282 | 82.82% |
| CYP inhibitory promiscuity | - | 0.7310 | 73.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8628 | 86.28% |
| Carcinogenicity (trinary) | Non-required | 0.6232 | 62.32% |
| Eye corrosion | - | 0.9822 | 98.22% |
| Eye irritation | - | 0.8891 | 88.91% |
| Skin irritation | - | 0.7566 | 75.66% |
| Skin corrosion | - | 0.9451 | 94.51% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4016 | 40.16% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8598 | 85.98% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7253 | 72.53% |
| Acute Oral Toxicity (c) | III | 0.6561 | 65.61% |
| Estrogen receptor binding | - | 0.4843 | 48.43% |
| Androgen receptor binding | - | 0.5857 | 58.57% |
| Thyroid receptor binding | - | 0.5151 | 51.51% |
| Glucocorticoid receptor binding | + | 0.5745 | 57.45% |
| Aromatase binding | + | 0.5314 | 53.14% |
| PPAR gamma | - | 0.5532 | 55.32% |
| Honey bee toxicity | - | 0.9006 | 90.06% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9853 | 98.53% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.70% | 94.45% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 94.43% | 98.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.59% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.52% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.56% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.11% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.95% | 94.73% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.78% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.29% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.91% | 89.34% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.64% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.11% | 85.14% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 86.06% | 94.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.87% | 96.90% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.38% | 95.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.70% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.66% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.53% | 89.63% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.87% | 93.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.85% | 93.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.52% | 97.79% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.50% | 98.59% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.49% | 92.88% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.39% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.20% | 91.19% |
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 | 118721518 |
| LOTUS | LTS0240643 |
| wikiData | Q105027739 |