[2-(2-Amino-3-methoxypropanoyl)oxy-3-hydroxypropyl] octadeca-9,12-dienoate
| Internal ID | 8009827c-6faa-401e-9d60-72e0189227fa |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives |
| IUPAC Name | [2-(2-amino-3-methoxypropanoyl)oxy-3-hydroxypropyl] octadeca-9,12-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H45NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(28)31-20-22(19-27)32-25(29)23(26)21-30-2/h7-8,10-11,22-23,27H,3-6,9,12-21,26H2,1-2H3 |
| InChI Key | HSJPSWHAHDWCEF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H45NO6 |
| Molecular Weight | 455.60 g/mol |
| Exact Mass | 455.32468816 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.22 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 21 |
| There are no found synonyms. |
![2D Structure of [2-(2-Amino-3-methoxypropanoyl)oxy-3-hydroxypropyl] octadeca-9,12-dienoate](https://plantaedb.com/storage/docs/compounds/2023/11/2-2-amino-3-methoxypropanoyloxy-3-hydroxypropyl-octadeca-912-dienoate.jpg "2D Structure of [2-(2-Amino-3-methoxypropanoyl)oxy-3-hydroxypropyl] octadeca-9,12-dienoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9331 | 93.31% |
| Caco-2 | - | 0.7303 | 73.03% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5588 | 55.88% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.7405 | 74.05% |
| OATP1B3 inhibitior | + | 0.9305 | 93.05% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.5522 | 55.22% |
| P-glycoprotein inhibitior | + | 0.6036 | 60.36% |
| P-glycoprotein substrate | - | 0.7095 | 70.95% |
| CYP3A4 substrate | + | 0.5841 | 58.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8175 | 81.75% |
| CYP3A4 inhibition | - | 0.6541 | 65.41% |
| CYP2C9 inhibition | - | 0.9182 | 91.82% |
| CYP2C19 inhibition | - | 0.8839 | 88.39% |
| CYP2D6 inhibition | - | 0.8466 | 84.66% |
| CYP1A2 inhibition | - | 0.7112 | 71.12% |
| CYP2C8 inhibition | - | 0.5696 | 56.96% |
| CYP inhibitory promiscuity | - | 0.9793 | 97.93% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6091 | 60.91% |
| Eye corrosion | - | 0.9621 | 96.21% |
| Eye irritation | - | 0.8499 | 84.99% |
| Skin irritation | - | 0.8369 | 83.69% |
| Skin corrosion | - | 0.9401 | 94.01% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6529 | 65.29% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5533 | 55.33% |
| skin sensitisation | - | 0.8919 | 89.19% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7496 | 74.96% |
| Acute Oral Toxicity (c) | III | 0.6690 | 66.90% |
| Estrogen receptor binding | + | 0.7123 | 71.23% |
| Androgen receptor binding | - | 0.7102 | 71.02% |
| Thyroid receptor binding | - | 0.5770 | 57.70% |
| Glucocorticoid receptor binding | + | 0.5928 | 59.28% |
| Aromatase binding | - | 0.6078 | 60.78% |
| PPAR gamma | - | 0.5166 | 51.66% |
| Honey bee toxicity | - | 0.9377 | 93.77% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.7058 | 70.58% |
| Fish aquatic toxicity | - | 0.6217 | 62.17% |
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 | 98.95% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.40% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.55% | 96.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.20% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.95% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.32% | 85.94% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.32% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.24% | 94.45% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 87.97% | 87.45% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.55% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.15% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.51% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.88% | 89.63% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.76% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.88% | 94.33% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.27% | 92.86% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.59% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.14% | 93.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.95% | 95.17% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.70% | 92.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.33% | 96.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.97% | 98.03% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.75% | 91.81% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 80.65% | 86.67% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.63% | 89.34% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.46% | 97.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.07% | 93.04% |
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 | 75038958 |
| LOTUS | LTS0021215 |
| wikiData | Q104168346 |