CID 139586505
| Internal ID | ddb9aed1-07ae-41c8-9c8a-1e852430e62d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | (1S,2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-15-[(2R,5S,6R)-5-(ethylamino)-6-methyloxan-2-yl]oxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H65NO10/c1-9-26-12-11-13-34(52-36-17-16-33(42-10-2)23(4)48-36)22(3)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-8)39(46-7)38(45-6)24(5)49-41/h14-15,20,22-31,33-34,36,38-42H,9-13,16-19,21H2,1-8H3/t22-,23-,24+,25-,26+,27-,28-,29-,30-,31+,33+,34+,36+,38+,39-,40-,41+/m1/s1 |
| InChI Key | DHCFQHUYZYWKAC-UYQKXTDMSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C41H65NO10 |
| Molecular Weight | 732.00 g/mol |
| Exact Mass | 731.46084727 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 5.54 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| SCHEMBL29743233 |
| CHEBI:223535 |
| (1S,2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-15-[(2R,5S,6R)-5-(ethylamino)-6-methyloxan-2-yl]oxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9629 | 96.29% |
| Caco-2 | - | 0.8208 | 82.08% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5327 | 53.27% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.7951 | 79.51% |
| OATP1B3 inhibitior | + | 0.9395 | 93.95% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9821 | 98.21% |
| P-glycoprotein inhibitior | + | 0.7811 | 78.11% |
| P-glycoprotein substrate | + | 0.7366 | 73.66% |
| CYP3A4 substrate | + | 0.7112 | 71.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8776 | 87.76% |
| CYP3A4 inhibition | - | 0.7396 | 73.96% |
| CYP2C9 inhibition | - | 0.8793 | 87.93% |
| CYP2C19 inhibition | - | 0.8492 | 84.92% |
| CYP2D6 inhibition | - | 0.8272 | 82.72% |
| CYP1A2 inhibition | - | 0.7523 | 75.23% |
| CYP2C8 inhibition | + | 0.7420 | 74.20% |
| CYP inhibitory promiscuity | - | 0.7012 | 70.12% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5827 | 58.27% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.9241 | 92.41% |
| Skin irritation | - | 0.7038 | 70.38% |
| Skin corrosion | - | 0.9268 | 92.68% |
| Ames mutagenesis | - | 0.5554 | 55.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8054 | 80.54% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5479 | 54.79% |
| skin sensitisation | - | 0.8585 | 85.85% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5587 | 55.87% |
| Acute Oral Toxicity (c) | III | 0.5729 | 57.29% |
| Estrogen receptor binding | + | 0.8106 | 81.06% |
| Androgen receptor binding | + | 0.7137 | 71.37% |
| Thyroid receptor binding | - | 0.5584 | 55.84% |
| Glucocorticoid receptor binding | + | 0.7270 | 72.70% |
| Aromatase binding | + | 0.6195 | 61.95% |
| PPAR gamma | + | 0.6934 | 69.34% |
| Honey bee toxicity | + | 0.8487 | 84.87% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.8200 | 82.00% |
| Fish aquatic toxicity | + | 0.8073 | 80.73% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.37% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.22% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.99% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.43% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.90% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.66% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.40% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.28% | 99.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.01% | 98.59% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 86.34% | 91.96% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.68% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.38% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.13% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.11% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.03% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.85% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.70% | 92.50% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 81.44% | 97.78% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.34% | 91.19% |
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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| PubChem | 139586505 |
| LOTUS | LTS0037179 |
| wikiData | Q104979835 |