4-[5-(Dimethylamino)-6-methyloxan-2-yl]oxy-10-ethyl-3-methyl-20-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-11-oxatetracyclo[12.10.0.015,23.018,22]tetracosa-1(24),8,16-triene-2,12-dione
| Internal ID | 0e341ba1-012e-429f-8fa2-814a61dff674 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | 4-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-10-ethyl-3-methyl-20-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-11-oxatetracyclo[12.10.0.015,23.018,22]tetracosa-1(24),8,16-triene-2,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H67NO10/c1-10-28-14-12-11-13-15-36(54-38-19-18-35(44(5)6)25(3)50-38)24(2)39(46)34-22-32-30(33(34)23-37(45)52-28)17-16-27-20-29(21-31(27)32)53-43-42(49-9)41(48-8)40(47-7)26(4)51-43/h12,14,16-17,22,24-33,35-36,38,40-43H,10-11,13,15,18-21,23H2,1-9H3 |
| InChI Key | JTMISGADJLXFJG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H67NO10 |
| Molecular Weight | 758.00 g/mol |
| Exact Mass | 757.47649733 g/mol |
| Topological Polar Surface Area (TPSA) | 111.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 6.04 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 4-[5-(Dimethylamino)-6-methyloxan-2-yl]oxy-10-ethyl-3-methyl-20-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-11-oxatetracyclo[12.10.0.015,23.018,22]tetracosa-1(24),8,16-triene-2,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/4313d000-83ad-11ee-9ccf-ab53ad88076c.jpg "2D Structure of 4-[5-(Dimethylamino)-6-methyloxan-2-yl]oxy-10-ethyl-3-methyl-20-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-11-oxatetracyclo[12.10.0.015,23.018,22]tetracosa-1(24),8,16-triene-2,12-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9646 | 96.46% |
| Caco-2 | - | 0.8187 | 81.87% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5601 | 56.01% |
| OATP2B1 inhibitior | - | 0.8556 | 85.56% |
| OATP1B1 inhibitior | + | 0.8069 | 80.69% |
| OATP1B3 inhibitior | + | 0.9221 | 92.21% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9943 | 99.43% |
| P-glycoprotein inhibitior | + | 0.8066 | 80.66% |
| P-glycoprotein substrate | + | 0.7383 | 73.83% |
| CYP3A4 substrate | + | 0.7226 | 72.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8685 | 86.85% |
| CYP3A4 inhibition | - | 0.5377 | 53.77% |
| CYP2C9 inhibition | - | 0.8709 | 87.09% |
| CYP2C19 inhibition | - | 0.8265 | 82.65% |
| CYP2D6 inhibition | - | 0.8263 | 82.63% |
| CYP1A2 inhibition | - | 0.7407 | 74.07% |
| CYP2C8 inhibition | + | 0.6728 | 67.28% |
| CYP inhibitory promiscuity | - | 0.6924 | 69.24% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4849 | 48.49% |
| Eye corrosion | - | 0.9832 | 98.32% |
| Eye irritation | - | 0.9201 | 92.01% |
| Skin irritation | - | 0.7459 | 74.59% |
| Skin corrosion | - | 0.9165 | 91.65% |
| Ames mutagenesis | - | 0.6354 | 63.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8255 | 82.55% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5803 | 58.03% |
| skin sensitisation | - | 0.8503 | 85.03% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7342 | 73.42% |
| Acute Oral Toxicity (c) | III | 0.6423 | 64.23% |
| Estrogen receptor binding | + | 0.7870 | 78.70% |
| Androgen receptor binding | + | 0.7062 | 70.62% |
| Thyroid receptor binding | - | 0.5388 | 53.88% |
| Glucocorticoid receptor binding | + | 0.7322 | 73.22% |
| Aromatase binding | + | 0.5648 | 56.48% |
| PPAR gamma | + | 0.7126 | 71.26% |
| Honey bee toxicity | + | 0.8793 | 87.93% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.8400 | 84.00% |
| Fish aquatic toxicity | + | 0.9250 | 92.50% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.21% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.71% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.61% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.23% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.60% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.16% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.42% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.12% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.83% | 100.00% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 84.22% | 96.76% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.14% | 94.75% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.84% | 98.59% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.68% | 92.94% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.64% | 97.36% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.22% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.94% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.59% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.44% | 97.14% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 80.52% | 97.78% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.14% | 95.89% |
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 | 163006219 |
| LOTUS | LTS0021914 |
| wikiData | Q105134851 |