Phoslactomycin A
| Internal ID | c8fd4f8d-1645-4e2c-8533-db855c5aa56e |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | [3-[(1E,3E,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H46NO10P/c1-4-22-12-13-27(32)39-25(22)14-15-29(34,16-17-30)26(40-41(35,36)37)19-23(31)10-6-5-8-21-9-7-11-24(18-21)38-28(33)20(2)3/h5-6,8,10,12-15,20-26,31,34H,4,7,9,11,16-19,30H2,1-3H3,(H2,35,36,37)/b8-5+,10-6+,15-14+ |
| InChI Key | LOAKADZNOAGFPM-XNHNZVDCSA-N |
| Popularity | 12 references in papers |
| Molecular Formula | C29H46NO10P |
| Molecular Weight | 599.60 g/mol |
| Exact Mass | 599.28593366 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | 3.23 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 15 |
| 122856-25-1 |
| [3-[(1E,3E,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 2-methylpropanoate |
| (3-((1E,3E,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl)cyclohexyl) 2-methylpropanoate |
| RefChem:173492 |
| DTXSID501043898 |
| Q44188829 |
| {[(1E,7E,9E)a3a(2aAminoethyl)a1a(3aethyla6aoxoa3,6adihydroa2Hapyrana2ayl)a3,6adihydroxya10a{3a[(2amethylpropanoyl)oxy]cyclohexyl}decaa1,7,9atriena4ayl]oxy}phosphonic acid |
| 159991-67-0 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5000 | 50.00% |
| Caco-2 | - | 0.8649 | 86.49% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.5879 | 58.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8250 | 82.50% |
| OATP1B3 inhibitior | + | 0.9338 | 93.38% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6490 | 64.90% |
| P-glycoprotein inhibitior | + | 0.7034 | 70.34% |
| P-glycoprotein substrate | + | 0.6846 | 68.46% |
| CYP3A4 substrate | + | 0.6920 | 69.20% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8754 | 87.54% |
| CYP3A4 inhibition | - | 0.6282 | 62.82% |
| CYP2C9 inhibition | - | 0.7776 | 77.76% |
| CYP2C19 inhibition | - | 0.7512 | 75.12% |
| CYP2D6 inhibition | - | 0.8813 | 88.13% |
| CYP1A2 inhibition | - | 0.8020 | 80.20% |
| CYP2C8 inhibition | + | 0.6902 | 69.02% |
| CYP inhibitory promiscuity | - | 0.9207 | 92.07% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5787 | 57.87% |
| Eye corrosion | - | 0.9672 | 96.72% |
| Eye irritation | - | 0.9413 | 94.13% |
| Skin irritation | - | 0.7513 | 75.13% |
| Skin corrosion | - | 0.8941 | 89.41% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6891 | 68.91% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8380 | 83.80% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.9106 | 91.06% |
| Acute Oral Toxicity (c) | III | 0.5554 | 55.54% |
| Estrogen receptor binding | + | 0.8053 | 80.53% |
| Androgen receptor binding | + | 0.5728 | 57.28% |
| Thyroid receptor binding | + | 0.5227 | 52.27% |
| Glucocorticoid receptor binding | + | 0.6861 | 68.61% |
| Aromatase binding | - | 0.4851 | 48.51% |
| PPAR gamma | + | 0.6085 | 60.85% |
| Honey bee toxicity | - | 0.6910 | 69.10% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.7725 | 77.25% |
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 | 99.55% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.01% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.32% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.34% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 96.21% | 96.47% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.43% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.67% | 95.56% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 91.64% | 95.58% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 90.69% | 94.01% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.32% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.30% | 97.29% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 89.01% | 89.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.54% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.50% | 95.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.01% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.96% | 92.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.83% | 94.73% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.54% | 92.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.39% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.27% | 95.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.80% | 91.19% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.45% | 92.88% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.39% | 89.34% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 84.73% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.56% | 94.45% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.97% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.40% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.01% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.58% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.68% | 96.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.46% | 98.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.39% | 94.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.39% | 91.07% |
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| PubChem | 6443962 |
| LOTUS | LTS0126037 |
| wikiData | Q44188829 |