12-[3-Amino-5-[5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-11-hydroxy-5,11,17,21,24-pentamethyl-3-(2-methylbutyl)-1-azacyclotetracosa-3,5,7,9,13,15,17,19,21-nonaen-2-one
| Internal ID | 80d8fe3f-bc01-43ad-8194-20459f6101ae |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | 12-[3-amino-5-[5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-11-hydroxy-5,11,17,21,24-pentamethyl-3-(2-methylbutyl)-1-azacyclotetracosa-3,5,7,9,13,15,17,19,21-nonaen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C47H73N3O8/c1-12-31(2)27-37-28-34(5)20-14-13-17-26-46(8,53)39(23-16-15-19-32(3)21-18-22-33(4)24-25-35(6)49-44(37)52)58-45-41(48)42(51)38(30-55-45)57-40-29-47(9,54)43(50(10)11)36(7)56-40/h13-24,26,28,31,35-36,38-43,45,51,53-54H,12,25,27,29-30,48H2,1-11H3,(H,49,52) |
| InChI Key | JUGFVCLVHGQGTE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H73N3O8 |
| Molecular Weight | 808.10 g/mol |
| Exact Mass | 807.53976630 g/mol |
| Topological Polar Surface Area (TPSA) | 156.00 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 6.26 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 12-[3-Amino-5-[5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-11-hydroxy-5,11,17,21,24-pentamethyl-3-(2-methylbutyl)-1-azacyclotetracosa-3,5,7,9,13,15,17,19,21-nonaen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/f66985e0-8641-11ee-ac0e-9d766b3fddb5.jpg "2D Structure of 12-[3-Amino-5-[5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-11-hydroxy-5,11,17,21,24-pentamethyl-3-(2-methylbutyl)-1-azacyclotetracosa-3,5,7,9,13,15,17,19,21-nonaen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6954 | 69.54% |
| Caco-2 | - | 0.8596 | 85.96% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Lysosomes | 0.6684 | 66.84% |
| OATP2B1 inhibitior | + | 0.5650 | 56.50% |
| OATP1B1 inhibitior | + | 0.8317 | 83.17% |
| OATP1B3 inhibitior | + | 0.9313 | 93.13% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9849 | 98.49% |
| P-glycoprotein inhibitior | + | 0.7586 | 75.86% |
| P-glycoprotein substrate | + | 0.8177 | 81.77% |
| CYP3A4 substrate | + | 0.7342 | 73.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8521 | 85.21% |
| CYP3A4 inhibition | - | 0.9378 | 93.78% |
| CYP2C9 inhibition | - | 0.8940 | 89.40% |
| CYP2C19 inhibition | - | 0.8916 | 89.16% |
| CYP2D6 inhibition | - | 0.9090 | 90.90% |
| CYP1A2 inhibition | - | 0.8836 | 88.36% |
| CYP2C8 inhibition | + | 0.6821 | 68.21% |
| CYP inhibitory promiscuity | - | 0.9541 | 95.41% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5489 | 54.89% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.9095 | 90.95% |
| Skin irritation | - | 0.7651 | 76.51% |
| Skin corrosion | - | 0.9171 | 91.71% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7646 | 76.46% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.7003 | 70.03% |
| skin sensitisation | - | 0.8467 | 84.67% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.9502 | 95.02% |
| Acute Oral Toxicity (c) | III | 0.6716 | 67.16% |
| Estrogen receptor binding | + | 0.8148 | 81.48% |
| Androgen receptor binding | + | 0.7163 | 71.63% |
| Thyroid receptor binding | + | 0.6149 | 61.49% |
| Glucocorticoid receptor binding | + | 0.7775 | 77.75% |
| Aromatase binding | + | 0.5300 | 53.00% |
| PPAR gamma | + | 0.7780 | 77.80% |
| Honey bee toxicity | - | 0.5949 | 59.49% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6450 | 64.50% |
| Fish aquatic toxicity | + | 0.7043 | 70.43% |
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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 99.40% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.64% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.63% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.35% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.74% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.72% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.71% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.26% | 89.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 91.77% | 92.88% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.62% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.59% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.08% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.44% | 90.17% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.47% | 98.59% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.27% | 90.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.50% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.33% | 95.56% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 86.27% | 92.68% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.86% | 94.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.59% | 91.71% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.61% | 91.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.44% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.36% | 96.47% |
| CHEMBL204 | P00734 | Thrombin | 82.27% | 96.01% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.80% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.78% | 99.17% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.38% | 96.21% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.25% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.24% | 95.89% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.78% | 93.18% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.51% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.35% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.30% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162814503 |
| LOTUS | LTS0104110 |
| wikiData | Q104169870 |