[3-[[4-[2,3-Di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxy-3-hydroxybutoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
| Internal ID | 9271018d-7105-4ce0-8f7d-f8736c4bb943 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | [3-[[4-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxy-3-hydroxybutoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCC(COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCC |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCC(COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCC |
| InChI | InChI=1S/C74H144O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-71(76)84-64-69(90-73(78)59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)66-88-92(80,81)86-62-61-68(75)63-87-93(82,83)89-67-70(91-74(79)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)65-85-72(77)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h68-70,75H,5-67H2,1-4H3,(H,80,81)(H,82,83) |
| InChI Key | YATSNUBEGRTJAO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C74H144O17P2 |
| Molecular Weight | 1367.90 g/mol |
| Exact Mass | 1366.98787712 g/mol |
| Topological Polar Surface Area (TPSA) | 237.00 Ų |
| XlogP | 26.50 |
| There are no found synonyms. |
![2D Structure of [3-[[4-[2,3-Di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxy-3-hydroxybutoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/6f458460-86be-11ee-bf50-b315364ea364.jpg "2D Structure of [3-[[4-[2,3-Di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxy-3-hydroxybutoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 99.52% | 95.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 98.83% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.54% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.82% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.28% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 96.14% | 85.94% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.16% | 92.86% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.61% | 98.03% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.07% | 92.50% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 90.75% | 93.31% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.40% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 88.33% | 91.81% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 87.32% | 87.45% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.91% | 92.08% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.43% | 94.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.33% | 96.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.65% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.20% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.83% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.23% | 90.71% |
| CHEMBL240 | Q12809 | HERG | 81.10% | 89.76% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.94% | 100.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.91% | 96.00% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 80.78% | 94.01% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.61% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.59% | 97.21% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.53% | 90.17% |
| CHEMBL4333 | P21453 | Sphingosine 1-phosphate receptor Edg-1 | 80.13% | 96.99% |
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.
To see more specific details click the taxa you are interested in.
| Ruta graveolens |
| PubChem | 644276 |
| LOTUS | LTS0168577 |
| wikiData | Q105345580 |