2-Aminoethyl (22,23-dihydroxy-8-methyl-6-oxo-7,25-dioxabicyclo[22.1.0]pentacos-12-en-2-yl) hydrogen phosphate
| Internal ID | ef70bab7-1019-45db-8fe0-41a1693da0f2 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 2-aminoethyl (22,23-dihydroxy-8-methyl-6-oxo-7,25-dioxabicyclo[22.1.0]pentacos-12-en-2-yl) hydrogen phosphate |
| SMILES (Canonical) | CC1CCCC=CCCCCCCCCC(C(C2C(O2)C(CCCC(=O)O1)OP(=O)(O)OCCN)O)O |
| SMILES (Isomeric) | CC1CCCC=CCCCCCCCCC(C(C2C(O2)C(CCCC(=O)O1)OP(=O)(O)OCCN)O)O |
| InChI | InChI=1S/C26H48NO9P/c1-20-14-11-9-7-5-3-2-4-6-8-10-12-15-21(28)24(30)26-25(35-26)22(16-13-17-23(29)34-20)36-37(31,32)33-19-18-27/h5,7,20-22,24-26,28,30H,2-4,6,8-19,27H2,1H3,(H,31,32) |
| InChI Key | GBCIMKINXXNPFP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H48NO9P |
| Molecular Weight | 549.60 g/mol |
| Exact Mass | 549.30666911 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 3.90 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2-Aminoethyl (22,23-dihydroxy-8-methyl-6-oxo-7,25-dioxabicyclo[22.1.0]pentacos-12-en-2-yl) hydrogen phosphate](https://plantaedb.com/storage/docs/compounds/2023/11/98d8b770-846c-11ee-bad7-29b35ac21a52.jpg "2D Structure of 2-Aminoethyl (22,23-dihydroxy-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 | - | 0.6567 | 65.67% |
| Caco-2 | - | 0.8480 | 84.80% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5143 | 51.43% |
| OATP2B1 inhibitior | - | 0.5694 | 56.94% |
| OATP1B1 inhibitior | + | 0.8703 | 87.03% |
| OATP1B3 inhibitior | + | 0.9351 | 93.51% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.4547 | 45.47% |
| P-glycoprotein inhibitior | - | 0.4624 | 46.24% |
| P-glycoprotein substrate | - | 0.5816 | 58.16% |
| CYP3A4 substrate | + | 0.6509 | 65.09% |
| CYP2C9 substrate | - | 0.8220 | 82.20% |
| CYP2D6 substrate | - | 0.8152 | 81.52% |
| CYP3A4 inhibition | - | 0.6522 | 65.22% |
| CYP2C9 inhibition | - | 0.8287 | 82.87% |
| CYP2C19 inhibition | - | 0.7571 | 75.71% |
| CYP2D6 inhibition | - | 0.8764 | 87.64% |
| CYP1A2 inhibition | - | 0.7492 | 74.92% |
| CYP2C8 inhibition | - | 0.6186 | 61.86% |
| CYP inhibitory promiscuity | - | 0.9880 | 98.80% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8238 | 82.38% |
| Carcinogenicity (trinary) | Non-required | 0.4844 | 48.44% |
| Eye corrosion | - | 0.9622 | 96.22% |
| Eye irritation | - | 0.9330 | 93.30% |
| Skin irritation | - | 0.7433 | 74.33% |
| Skin corrosion | - | 0.8922 | 89.22% |
| Ames mutagenesis | - | 0.6054 | 60.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4528 | 45.28% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5104 | 51.04% |
| skin sensitisation | - | 0.8392 | 83.92% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6151 | 61.51% |
| Acute Oral Toxicity (c) | III | 0.5654 | 56.54% |
| Estrogen receptor binding | + | 0.7555 | 75.55% |
| Androgen receptor binding | + | 0.5355 | 53.55% |
| Thyroid receptor binding | - | 0.5449 | 54.49% |
| Glucocorticoid receptor binding | + | 0.5812 | 58.12% |
| Aromatase binding | + | 0.5673 | 56.73% |
| PPAR gamma | + | 0.5487 | 54.87% |
| Honey bee toxicity | - | 0.8156 | 81.56% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.7247 | 72.47% |
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 | 97.30% | 96.09% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 93.92% | 94.01% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.41% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.94% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.64% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.64% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.79% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.46% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.29% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.99% | 92.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.64% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.54% | 90.71% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 85.09% | 80.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.75% | 94.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.74% | 92.62% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 84.15% | 80.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.08% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.01% | 93.04% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 80.31% | 97.78% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.28% | 91.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74817380 |
| LOTUS | LTS0224587 |
| wikiData | Q104166991 |