2,3-Bis(3,7,11,15-tetramethylhexadecoxy)propyl (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
| Internal ID | bfdc4011-f6d0-4916-be1c-be6c6e5ae2f7 |
| Taxonomy | Lipids and lipid-like molecules > Glycerophospholipids > Glycerophosphoinositols > Dialkylglycerophosphoinositols |
| IUPAC Name | 2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C49H99O11P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-57-33-43(34-59-61(55,56)60-49-47(53)45(51)44(50)46(52)48(49)54)58-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-54H,11-34H2,1-10H3,(H,55,56) |
| InChI Key | JTCUWWRWFRHYJL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C49H99O11P |
| Molecular Weight | 895.30 g/mol |
| Exact Mass | 894.69250097 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | 13.40 |
| Atomic LogP (AlogP) | 10.64 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 38 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6805 | 68.05% |
| Caco-2 | - | 0.8595 | 85.95% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8154 | 81.54% |
| OATP2B1 inhibitior | - | 0.5836 | 58.36% |
| OATP1B1 inhibitior | + | 0.9212 | 92.12% |
| OATP1B3 inhibitior | + | 0.9318 | 93.18% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7214 | 72.14% |
| P-glycoprotein inhibitior | + | 0.7230 | 72.30% |
| P-glycoprotein substrate | - | 0.5977 | 59.77% |
| CYP3A4 substrate | + | 0.6432 | 64.32% |
| CYP2C9 substrate | - | 0.7953 | 79.53% |
| CYP2D6 substrate | - | 0.7918 | 79.18% |
| CYP3A4 inhibition | - | 0.8626 | 86.26% |
| CYP2C9 inhibition | - | 0.8439 | 84.39% |
| CYP2C19 inhibition | - | 0.8421 | 84.21% |
| CYP2D6 inhibition | - | 0.9192 | 91.92% |
| CYP1A2 inhibition | - | 0.8531 | 85.31% |
| CYP2C8 inhibition | - | 0.8936 | 89.36% |
| CYP inhibitory promiscuity | - | 0.9831 | 98.31% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6386 | 63.86% |
| Eye corrosion | - | 0.9203 | 92.03% |
| Eye irritation | - | 0.8970 | 89.70% |
| Skin irritation | - | 0.7345 | 73.45% |
| Skin corrosion | - | 0.8150 | 81.50% |
| Ames mutagenesis | - | 0.6537 | 65.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6970 | 69.70% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.7250 | 72.50% |
| skin sensitisation | - | 0.6319 | 63.19% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.5640 | 56.40% |
| Acute Oral Toxicity (c) | III | 0.5790 | 57.90% |
| Estrogen receptor binding | + | 0.8060 | 80.60% |
| Androgen receptor binding | - | 0.5489 | 54.89% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6255 | 62.55% |
| Aromatase binding | + | 0.6449 | 64.49% |
| PPAR gamma | + | 0.6948 | 69.48% |
| Honey bee toxicity | - | 0.7357 | 73.57% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9292 | 92.92% |
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 | 98.59% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.04% | 96.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 93.75% | 93.31% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 93.62% | 85.31% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.11% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.52% | 92.86% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.23% | 89.34% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 88.13% | 87.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.11% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.04% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.92% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.70% | 95.89% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 85.03% | 85.94% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.79% | 96.47% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 84.74% | 94.01% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.68% | 97.25% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.76% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.28% | 93.56% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.03% | 94.00% |
| CHEMBL4333 | P21453 | Sphingosine 1-phosphate receptor Edg-1 | 82.93% | 96.99% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.89% | 92.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.86% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 78120399 |
| LOTUS | LTS0165228 |
| wikiData | Q105134708 |