[3-[2,3-Bis(3,7,11,15-tetramethylhexadecoxy)propoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] methyl hydrogen phosphate
| Internal ID | ddbf1402-5ffb-40eb-8d35-c50c93697605 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids |
| IUPAC Name | [3-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] methyl hydrogen phosphate |
| SMILES (Canonical) | CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(COP(=O)(O)OCC(COP(=O)(O)OC)O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C |
| SMILES (Isomeric) | CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(COP(=O)(O)OCC(COP(=O)(O)OC)O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C |
| InChI | InChI=1S/C47H98O11P2/c1-38(2)18-12-20-40(5)22-14-24-42(7)26-16-28-44(9)30-32-54-36-47(37-58-60(51,52)57-35-46(48)34-56-59(49,50)53-11)55-33-31-45(10)29-17-27-43(8)25-15-23-41(6)21-13-19-39(3)4/h38-48H,12-37H2,1-11H3,(H,49,50)(H,51,52) |
| InChI Key | ORVRQEXCVQTLMU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H98O11P2 |
| Molecular Weight | 901.20 g/mol |
| Exact Mass | 900.65843793 g/mol |
| Topological Polar Surface Area (TPSA) | 150.00 Ų |
| XlogP | 14.80 |
| Atomic LogP (AlogP) | 13.58 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 43 |
| There are no found synonyms. |
![2D Structure of [3-[2,3-Bis(3,7,11,15-tetramethylhexadecoxy)propoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] methyl hydrogen phosphate](https://plantaedb.com/storage/docs/compounds/2023/11/f2553b00-8627-11ee-b20c-858ff3644e41.jpg "2D Structure of [3-[2,3-Bis(3,7,11,15-tetramethylhexadecoxy)propoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] methyl hydrogen phosphate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7065 | 70.65% |
| Caco-2 | - | 0.8522 | 85.22% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7533 | 75.33% |
| OATP2B1 inhibitior | - | 0.5773 | 57.73% |
| OATP1B1 inhibitior | + | 0.9214 | 92.14% |
| OATP1B3 inhibitior | + | 0.9418 | 94.18% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8769 | 87.69% |
| P-glycoprotein inhibitior | + | 0.7275 | 72.75% |
| P-glycoprotein substrate | - | 0.5524 | 55.24% |
| CYP3A4 substrate | + | 0.6206 | 62.06% |
| CYP2C9 substrate | - | 0.7947 | 79.47% |
| CYP2D6 substrate | - | 0.7778 | 77.78% |
| CYP3A4 inhibition | - | 0.8841 | 88.41% |
| CYP2C9 inhibition | - | 0.8671 | 86.71% |
| CYP2C19 inhibition | - | 0.8311 | 83.11% |
| CYP2D6 inhibition | - | 0.9316 | 93.16% |
| CYP1A2 inhibition | - | 0.8900 | 89.00% |
| CYP2C8 inhibition | - | 0.8824 | 88.24% |
| CYP inhibitory promiscuity | - | 0.9882 | 98.82% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5400 | 54.00% |
| Carcinogenicity (trinary) | Non-required | 0.6513 | 65.13% |
| Eye corrosion | - | 0.6615 | 66.15% |
| Eye irritation | - | 0.8952 | 89.52% |
| Skin irritation | - | 0.7847 | 78.47% |
| Skin corrosion | - | 0.7425 | 74.25% |
| Ames mutagenesis | - | 0.6391 | 63.91% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7167 | 71.67% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.6048 | 60.48% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.6847 | 68.47% |
| Acute Oral Toxicity (c) | III | 0.5303 | 53.03% |
| Estrogen receptor binding | + | 0.8172 | 81.72% |
| Androgen receptor binding | + | 0.6050 | 60.50% |
| Thyroid receptor binding | - | 0.5092 | 50.92% |
| Glucocorticoid receptor binding | + | 0.6755 | 67.55% |
| Aromatase binding | + | 0.6217 | 62.17% |
| PPAR gamma | + | 0.6937 | 69.37% |
| Honey bee toxicity | - | 0.6143 | 61.43% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.6735 | 67.35% |
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 |
|---|---|---|---|---|
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 98.81% | 97.29% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 96.50% | 93.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.25% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.37% | 98.95% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 91.77% | 87.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.08% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.86% | 99.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.71% | 92.86% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.55% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.88% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.50% | 96.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.34% | 100.00% |
| CHEMBL4333 | P21453 | Sphingosine 1-phosphate receptor Edg-1 | 82.25% | 96.99% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.72% | 89.34% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.64% | 96.95% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 80.56% | 94.01% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.25% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 4469581 |
| LOTUS | LTS0274837 |
| wikiData | Q105198502 |