6-[4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,7,9-trimethyl-15-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
| Internal ID | b594d2f3-d31d-47b3-96ef-1d3ec4ba065f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,7,9-trimethyl-15-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]-1-oxacyclohexadeca-3,11,13-triene-2,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H57NO11/c1-9-27-24(18-43-34-32(42)31(41)29(39)23(6)45-34)12-10-11-13-26(37)20(3)16-21(4)33(19(2)14-15-28(38)46-27)47-35-30(40)25(36(7)8)17-22(5)44-35/h10-15,19-25,27,29-35,39-42H,9,16-18H2,1-8H3 |
| InChI Key | ORPUAOXOPLNKNG-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C35H57NO11 |
| Molecular Weight | 667.80 g/mol |
| Exact Mass | 667.39316163 g/mol |
| Topological Polar Surface Area (TPSA) | 164.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.13 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 6-[4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,7,9-trimethyl-15-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]-1-oxacyclohexadeca-3,11,13-triene-2,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/9ad53ec0-857e-11ee-8d54-47715b0f4dbd.jpg "2D Structure of 6-[4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,7,9-trimethyl-15-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]-1-oxacyclohexadeca-3,11,13-triene-2,10-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7529 | 75.29% |
| Caco-2 | - | 0.8534 | 85.34% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.5285 | 52.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8740 | 87.40% |
| OATP1B3 inhibitior | + | 0.8849 | 88.49% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7842 | 78.42% |
| P-glycoprotein inhibitior | + | 0.7081 | 70.81% |
| P-glycoprotein substrate | + | 0.6650 | 66.50% |
| CYP3A4 substrate | + | 0.6938 | 69.38% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8741 | 87.41% |
| CYP3A4 inhibition | - | 0.5072 | 50.72% |
| CYP2C9 inhibition | - | 0.8809 | 88.09% |
| CYP2C19 inhibition | - | 0.8724 | 87.24% |
| CYP2D6 inhibition | - | 0.9041 | 90.41% |
| CYP1A2 inhibition | - | 0.9114 | 91.14% |
| CYP2C8 inhibition | - | 0.5952 | 59.52% |
| CYP inhibitory promiscuity | - | 0.9436 | 94.36% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5444 | 54.44% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9295 | 92.95% |
| Skin irritation | - | 0.7938 | 79.38% |
| Skin corrosion | - | 0.9357 | 93.57% |
| Ames mutagenesis | - | 0.5154 | 51.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6463 | 64.63% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6073 | 60.73% |
| skin sensitisation | - | 0.8938 | 89.38% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8743 | 87.43% |
| Acute Oral Toxicity (c) | III | 0.7543 | 75.43% |
| Estrogen receptor binding | + | 0.7216 | 72.16% |
| Androgen receptor binding | - | 0.5171 | 51.71% |
| Thyroid receptor binding | - | 0.5365 | 53.65% |
| Glucocorticoid receptor binding | + | 0.6296 | 62.96% |
| Aromatase binding | - | 0.5077 | 50.77% |
| PPAR gamma | + | 0.6499 | 64.99% |
| Honey bee toxicity | - | 0.6432 | 64.32% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8708 | 87.08% |
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 | 97.89% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.53% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.34% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.14% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.20% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.65% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.09% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.16% | 94.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.57% | 96.21% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.69% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.25% | 86.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.77% | 97.36% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.08% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.60% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.44% | 90.17% |
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 | 74089735 |
| LOTUS | LTS0247801 |
| wikiData | Q105198146 |