Phoslactomycin E
| Internal ID | 2d42972b-e6d9-4a0c-be6a-5014540b8c83 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | [3-[8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] cyclohexanecarboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H50NO10P/c1-2-24-15-16-30(35)42-28(24)17-18-32(37,19-20-33)29(43-44(38,39)40)22-26(34)13-7-6-9-23-10-8-14-27(21-23)41-31(36)25-11-4-3-5-12-25/h6-7,9,13,15-18,23-29,34,37H,2-5,8,10-12,14,19-22,33H2,1H3,(H2,38,39,40) |
| InChI Key | VPPYLHODJVARBC-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C32H50NO10P |
| Molecular Weight | 639.70 g/mol |
| Exact Mass | 639.31723379 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 4.15 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6200 | 62.00% |
| Caco-2 | - | 0.8742 | 87.42% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.6093 | 60.93% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8276 | 82.76% |
| OATP1B3 inhibitior | + | 0.9386 | 93.86% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.5810 | 58.10% |
| P-glycoprotein inhibitior | + | 0.7004 | 70.04% |
| P-glycoprotein substrate | + | 0.7094 | 70.94% |
| CYP3A4 substrate | + | 0.6995 | 69.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8754 | 87.54% |
| CYP3A4 inhibition | - | 0.7858 | 78.58% |
| CYP2C9 inhibition | - | 0.8198 | 81.98% |
| CYP2C19 inhibition | - | 0.7872 | 78.72% |
| CYP2D6 inhibition | - | 0.8835 | 88.35% |
| CYP1A2 inhibition | - | 0.8087 | 80.87% |
| CYP2C8 inhibition | + | 0.7362 | 73.62% |
| CYP inhibitory promiscuity | - | 0.9246 | 92.46% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5778 | 57.78% |
| Eye corrosion | - | 0.9633 | 96.33% |
| Eye irritation | - | 0.9347 | 93.47% |
| Skin irritation | - | 0.7468 | 74.68% |
| Skin corrosion | - | 0.8837 | 88.37% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7891 | 78.91% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5677 | 56.77% |
| skin sensitisation | - | 0.8444 | 84.44% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.9027 | 90.27% |
| Acute Oral Toxicity (c) | III | 0.5608 | 56.08% |
| Estrogen receptor binding | + | 0.8024 | 80.24% |
| Androgen receptor binding | + | 0.6209 | 62.09% |
| Thyroid receptor binding | - | 0.5101 | 51.01% |
| Glucocorticoid receptor binding | + | 0.5848 | 58.48% |
| Aromatase binding | - | 0.5356 | 53.56% |
| PPAR gamma | + | 0.6285 | 62.85% |
| Honey bee toxicity | - | 0.6997 | 69.97% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.6435 | 64.35% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.09% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.11% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.11% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.75% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.71% | 96.47% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 93.65% | 94.01% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.14% | 96.38% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 91.34% | 89.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 91.03% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.95% | 95.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.14% | 95.17% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.42% | 95.58% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.19% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.59% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.83% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.50% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.23% | 92.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.63% | 92.88% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 85.26% | 87.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.92% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.41% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.41% | 94.73% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.87% | 92.62% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.68% | 95.71% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.46% | 96.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.31% | 93.03% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.01% | 98.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.45% | 95.89% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.70% | 97.29% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.35% | 98.75% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 81.00% | 97.78% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.53% | 94.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.41% | 96.00% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.41% | 80.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.32% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.29% | 94.45% |
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compound!
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| PubChem | 164137 |
| LOTUS | LTS0180216 |
| wikiData | Q77567319 |