2-Aminoethyl (22-hydroxy-8-methyl-6-oxo-7,25-dioxabicyclo[22.1.0]pentacos-12-en-2-yl) hydrogen phosphate
| Internal ID | 244edfa0-1e25-40b4-8a3b-de7eb1138923 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 2-aminoethyl (22-hydroxy-8-methyl-6-oxo-7,25-dioxabicyclo[22.1.0]pentacos-12-en-2-yl) hydrogen phosphate |
| SMILES (Canonical) | CC1CCCC=CCCCCCCCCC(CC2C(O2)C(CCCC(=O)O1)OP(=O)(O)OCCN)O |
| SMILES (Isomeric) | CC1CCCC=CCCCCCCCCC(CC2C(O2)C(CCCC(=O)O1)OP(=O)(O)OCCN)O |
| InChI | InChI=1S/C26H48NO8P/c1-21-14-11-9-7-5-3-2-4-6-8-10-12-15-22(28)20-24-26(34-24)23(16-13-17-25(29)33-21)35-36(30,31)32-19-18-27/h5,7,21-24,26,28H,2-4,6,8-20,27H2,1H3,(H,30,31) |
| InChI Key | LBWZRMONPJHZQE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H48NO8P |
| Molecular Weight | 533.60 g/mol |
| Exact Mass | 533.31175449 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 4.93 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2-Aminoethyl (22-hydroxy-8-methyl-6-oxo-7,25-dioxabicyclo[22.1.0]pentacos-12-en-2-yl) hydrogen phosphate](https://plantaedb.com/storage/docs/compounds/2023/11/33a7fb40-856f-11ee-a5bd-a1f7508873fb.jpg "2D Structure of 2-Aminoethyl (22-hydroxy-8-methyl-6-oxo-7,25-dioxabicyclo[22.1.0]pentacos-12-en-2-yl) hydrogen phosphate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5000 | 50.00% |
| Caco-2 | - | 0.8415 | 84.15% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4450 | 44.50% |
| OATP2B1 inhibitior | - | 0.7116 | 71.16% |
| OATP1B1 inhibitior | + | 0.8542 | 85.42% |
| OATP1B3 inhibitior | + | 0.9364 | 93.64% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6729 | 67.29% |
| P-glycoprotein inhibitior | - | 0.4652 | 46.52% |
| P-glycoprotein substrate | - | 0.5760 | 57.60% |
| CYP3A4 substrate | + | 0.6590 | 65.90% |
| CYP2C9 substrate | - | 0.8239 | 82.39% |
| CYP2D6 substrate | - | 0.8065 | 80.65% |
| CYP3A4 inhibition | - | 0.6604 | 66.04% |
| CYP2C9 inhibition | - | 0.8264 | 82.64% |
| CYP2C19 inhibition | - | 0.7474 | 74.74% |
| CYP2D6 inhibition | - | 0.8682 | 86.82% |
| CYP1A2 inhibition | - | 0.7582 | 75.82% |
| CYP2C8 inhibition | + | 0.4690 | 46.90% |
| CYP inhibitory promiscuity | - | 0.9824 | 98.24% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8238 | 82.38% |
| Carcinogenicity (trinary) | Non-required | 0.4767 | 47.67% |
| Eye corrosion | - | 0.9557 | 95.57% |
| Eye irritation | - | 0.9302 | 93.02% |
| Skin irritation | - | 0.7450 | 74.50% |
| Skin corrosion | - | 0.8852 | 88.52% |
| Ames mutagenesis | - | 0.6554 | 65.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4594 | 45.94% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5483 | 54.83% |
| skin sensitisation | - | 0.8392 | 83.92% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.4827 | 48.27% |
| Acute Oral Toxicity (c) | III | 0.5697 | 56.97% |
| Estrogen receptor binding | + | 0.7538 | 75.38% |
| Androgen receptor binding | - | 0.5542 | 55.42% |
| Thyroid receptor binding | - | 0.5352 | 53.52% |
| Glucocorticoid receptor binding | + | 0.6199 | 61.99% |
| Aromatase binding | + | 0.5816 | 58.16% |
| PPAR gamma | + | 0.5905 | 59.05% |
| Honey bee toxicity | - | 0.7935 | 79.35% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.3966 | 39.66% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.48% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.02% | 97.09% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 94.45% | 94.01% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.18% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.10% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.73% | 91.71% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 87.42% | 80.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.16% | 91.11% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.48% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.28% | 95.89% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 86.07% | 80.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.19% | 96.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.36% | 90.71% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.36% | 92.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.65% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.19% | 93.04% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.39% | 86.92% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.68% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.61% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.43% | 93.03% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.08% | 97.33% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 80.24% | 97.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74817381 |
| LOTUS | LTS0059171 |
| wikiData | Q104170799 |