2,3-Diphytanyl-sn-glycero-1-phospho-3'-sn-glycerol
| Internal ID | f9b5fe39-57bc-4fa5-8d44-430eeece7867 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids |
| IUPAC Name | 2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl 2,3-dihydroxypropyl hydrogen phosphate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H95O8P/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-31-51-35-46(36-54-55(49,50)53-34-45(48)33-47)52-32-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4/h37-48H,11-36H2,1-10H3,(H,49,50) |
| InChI Key | AFYVWQWWQKSZEV-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C46H95O8P |
| Molecular Weight | 807.20 g/mol |
| Exact Mass | 806.67645698 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 15.30 |
| Atomic LogP (AlogP) | 12.81 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 40 |
| 42274-15-7 |
| 2,3-Diphytanyl-sn-glycero-1-phospho-3'-sn-glycerol |
| RefChem:81894 |
| Phosphoric acid, mono(2,3-bis((3,7,11,15-tetramethylhexadecyl)oxy)propyl) mono(2,3-dihydroxypropyl) ester |
| 2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl 2,3-dihydroxypropyl hydrogen phosphate |
| DTXSID30962405 |
| 2,3-Bis[(3,7,11,15-tetramethylhexadecyl)oxy]propyl 2,3-dihydroxypropyl hydrogen phosphate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7041 | 70.41% |
| Caco-2 | - | 0.8487 | 84.87% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6956 | 69.56% |
| OATP2B1 inhibitior | - | 0.5733 | 57.33% |
| OATP1B1 inhibitior | + | 0.9268 | 92.68% |
| OATP1B3 inhibitior | + | 0.9404 | 94.04% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6717 | 67.17% |
| P-glycoprotein inhibitior | + | 0.7041 | 70.41% |
| P-glycoprotein substrate | - | 0.6391 | 63.91% |
| CYP3A4 substrate | + | 0.6183 | 61.83% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8081 | 80.81% |
| CYP3A4 inhibition | - | 0.7725 | 77.25% |
| CYP2C9 inhibition | - | 0.8564 | 85.64% |
| CYP2C19 inhibition | - | 0.8321 | 83.21% |
| CYP2D6 inhibition | - | 0.9264 | 92.64% |
| CYP1A2 inhibition | - | 0.8595 | 85.95% |
| CYP2C8 inhibition | - | 0.9148 | 91.48% |
| CYP inhibitory promiscuity | - | 0.9840 | 98.40% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6100 | 61.00% |
| Carcinogenicity (trinary) | Non-required | 0.6748 | 67.48% |
| Eye corrosion | - | 0.7087 | 70.87% |
| Eye irritation | - | 0.8857 | 88.57% |
| Skin irritation | - | 0.7542 | 75.42% |
| Skin corrosion | - | 0.6978 | 69.78% |
| Ames mutagenesis | - | 0.6737 | 67.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6546 | 65.46% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | + | 0.5237 | 52.37% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.8222 | 82.22% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5295 | 52.95% |
| Acute Oral Toxicity (c) | III | 0.4852 | 48.52% |
| Estrogen receptor binding | + | 0.8085 | 80.85% |
| Androgen receptor binding | + | 0.5585 | 55.85% |
| Thyroid receptor binding | - | 0.5287 | 52.87% |
| Glucocorticoid receptor binding | + | 0.6051 | 60.51% |
| Aromatase binding | + | 0.6551 | 65.51% |
| PPAR gamma | + | 0.6351 | 63.51% |
| Honey bee toxicity | - | 0.7852 | 78.52% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | - | 0.3774 | 37.74% |
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 | 99.37% | 97.29% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 95.93% | 93.31% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.45% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.77% | 92.86% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.65% | 96.09% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 92.29% | 87.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.50% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.60% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.53% | 89.34% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.61% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.21% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.08% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.96% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.18% | 96.47% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.84% | 100.00% |
| CHEMBL4333 | P21453 | Sphingosine 1-phosphate receptor Edg-1 | 80.78% | 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.
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| There are no matching plants. |
| PubChem | 3081496 |
| LOTUS | LTS0169982 |
| wikiData | Q82944081 |