Phenolphthaleindibutyrate
| Internal ID | 25623d8d-6f5f-4a28-87f3-f57312b9a904 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl thioesters > Acyl CoAs |
| IUPAC Name | S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38) |
| InChI Key | ZSLZBFCDCINBPY-UHFFFAOYSA-N |
| Popularity | 15 references in papers |
| Molecular Formula | C23H38N7O17P3S |
| Molecular Weight | 809.60 g/mol |
| Exact Mass | 809.12577494 g/mol |
| Topological Polar Surface Area (TPSA) | 389.00 Ų |
| XlogP | -5.60 |
| Atomic LogP (AlogP) | -1.32 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 19 |
| Acetyl-CoenzymeA |
| 66874-07-5 |
| SCHEMBL822955 |
| PHENOLPHTHALEINDIBUTYRATE |
| DTXSID00861618 |
| FT-0686822 |
| 102029-73-2 |
| S-{1-[5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} ethanethioate (non-preferred name) |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8331 | 83.31% |
| Caco-2 | - | 0.8649 | 86.49% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Lysosomes | 0.3768 | 37.68% |
| OATP2B1 inhibitior | - | 0.7156 | 71.56% |
| OATP1B1 inhibitior | + | 0.8846 | 88.46% |
| OATP1B3 inhibitior | + | 0.9330 | 93.30% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8349 | 83.49% |
| BSEP inhibitior | + | 0.7399 | 73.99% |
| P-glycoprotein inhibitior | + | 0.7353 | 73.53% |
| P-glycoprotein substrate | + | 0.7763 | 77.63% |
| CYP3A4 substrate | + | 0.7009 | 70.09% |
| CYP2C9 substrate | - | 0.7890 | 78.90% |
| CYP2D6 substrate | - | 0.8591 | 85.91% |
| CYP3A4 inhibition | - | 0.6819 | 68.19% |
| CYP2C9 inhibition | - | 0.7704 | 77.04% |
| CYP2C19 inhibition | - | 0.7507 | 75.07% |
| CYP2D6 inhibition | - | 0.8426 | 84.26% |
| CYP1A2 inhibition | - | 0.8224 | 82.24% |
| CYP2C8 inhibition | + | 0.7060 | 70.60% |
| CYP inhibitory promiscuity | - | 0.9174 | 91.74% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5450 | 54.50% |
| Eye corrosion | - | 0.9803 | 98.03% |
| Eye irritation | - | 0.9081 | 90.81% |
| Skin irritation | - | 0.7581 | 75.81% |
| Skin corrosion | - | 0.9161 | 91.61% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4831 | 48.31% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5223 | 52.23% |
| skin sensitisation | - | 0.8364 | 83.64% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7903 | 79.03% |
| Acute Oral Toxicity (c) | III | 0.5531 | 55.31% |
| Estrogen receptor binding | + | 0.7869 | 78.69% |
| Androgen receptor binding | + | 0.6524 | 65.24% |
| Thyroid receptor binding | + | 0.5815 | 58.15% |
| Glucocorticoid receptor binding | + | 0.6689 | 66.89% |
| Aromatase binding | + | 0.6877 | 68.77% |
| PPAR gamma | + | 0.7095 | 70.95% |
| Honey bee toxicity | - | 0.6657 | 66.57% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9274 | 92.74% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL4630854 | Q9GZZ1 | N-alpha-acetyltransferase 50 |
17.6 nM |
Kd |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.39% | 96.09% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 96.84% | 80.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 96.40% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.25% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.73% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.96% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.37% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.30% | 91.11% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 91.17% | 93.10% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.80% | 89.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.80% | 97.29% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.66% | 96.90% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.07% | 96.00% |
| CHEMBL3979 | Q03181 | Peroxisome proliferator-activated receptor delta | 85.38% | 93.95% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 84.43% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.69% | 100.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 82.09% | 95.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.65% | 94.33% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.46% | 92.29% |
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 | 181 |
| LOTUS | LTS0255926 |
| wikiData | Q105382586 |