Mycinamycin II
| Internal ID | 5441b9c5-e2eb-417b-82f1-4f22dd6d05b5 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | (1R,2S,3R,6E,8S,9S,10S,12R,14E,16R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,10,12-trimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H61NO13/c1-11-27-37(43,18-46-36-33(45-10)32(44-9)29(41)23(6)48-36)34-26(49-34)14-13-25(39)20(3)16-21(4)31(19(2)12-15-28(40)50-27)51-35-30(42)24(38(7)8)17-22(5)47-35/h12-15,19-24,26-27,29-36,41-43H,11,16-18H2,1-10H3/b14-13+,15-12+/t19-,20+,21-,22+,23+,24-,26+,27+,29+,30+,31+,32+,33+,34+,35-,36+,37-/m0/s1 |
| InChI Key | WWIDEZOUVSJVHS-NRQQVAKMSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C37H61NO13 |
| Molecular Weight | 727.90 g/mol |
| Exact Mass | 727.41429100 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.76 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| Mycinamycin II |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8562 | 85.62% |
| Caco-2 | - | 0.8587 | 85.87% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Lysosomes | 0.4711 | 47.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8689 | 86.89% |
| OATP1B3 inhibitior | + | 0.8331 | 83.31% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6484 | 64.84% |
| P-glycoprotein inhibitior | + | 0.7452 | 74.52% |
| P-glycoprotein substrate | + | 0.7583 | 75.83% |
| CYP3A4 substrate | + | 0.7095 | 70.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8792 | 87.92% |
| CYP3A4 inhibition | - | 0.6445 | 64.45% |
| CYP2C9 inhibition | - | 0.8883 | 88.83% |
| CYP2C19 inhibition | - | 0.8828 | 88.28% |
| CYP2D6 inhibition | - | 0.9172 | 91.72% |
| CYP1A2 inhibition | - | 0.9108 | 91.08% |
| CYP2C8 inhibition | - | 0.5600 | 56.00% |
| CYP inhibitory promiscuity | - | 0.9631 | 96.31% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5103 | 51.03% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9226 | 92.26% |
| Skin irritation | - | 0.7725 | 77.25% |
| Skin corrosion | - | 0.9264 | 92.64% |
| Ames mutagenesis | - | 0.6154 | 61.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3959 | 39.59% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.7792 | 77.92% |
| skin sensitisation | - | 0.8549 | 85.49% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.9145 | 91.45% |
| Acute Oral Toxicity (c) | IV | 0.3461 | 34.61% |
| Estrogen receptor binding | + | 0.6756 | 67.56% |
| Androgen receptor binding | + | 0.5893 | 58.93% |
| Thyroid receptor binding | - | 0.5869 | 58.69% |
| Glucocorticoid receptor binding | + | 0.6656 | 66.56% |
| Aromatase binding | + | 0.5531 | 55.31% |
| PPAR gamma | + | 0.7080 | 70.80% |
| Honey bee toxicity | - | 0.6321 | 63.21% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8363 | 83.63% |
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 | 98.42% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.87% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.16% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.56% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.17% | 89.63% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.02% | 92.94% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.21% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.08% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.17% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.28% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.94% | 96.77% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.62% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.94% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.89% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.11% | 85.14% |
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 | 6436150 |
| LOTUS | LTS0157454 |
| wikiData | Q105314044 |