Shengjimycin C2
| Internal ID | dca7d32d-e1de-4d15-8fa3-31ca8722d6a3 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | [6-[6-[[(11Z,13Z)-4-acetyloxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C48H80N2O16/c1-14-37(53)64-46-31(6)60-40(26-48(46,8)56)65-43-30(5)61-47(42(55)41(43)50(11)12)66-44-33(22-23-51)24-27(2)35(63-39-21-20-34(49(9)10)29(4)59-39)19-17-15-16-18-28(3)58-38(54)25-36(45(44)57-13)62-32(7)52/h15-17,19,23,27-31,33-36,39-47,55-56H,14,18,20-22,24-26H2,1-13H3/b16-15-,19-17- |
| InChI Key | ZQNIKUBSGLQWSO-RKXLPSGMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C48H80N2O16 |
| Molecular Weight | 941.20 g/mol |
| Exact Mass | 940.55078447 g/mol |
| Topological Polar Surface Area (TPSA) | 208.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.86 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7347 | 73.47% |
| Caco-2 | - | 0.8602 | 86.02% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.9429 | 94.29% |
| Subcellular localzation | Mitochondria | 0.5406 | 54.06% |
| OATP2B1 inhibitior | - | 0.8642 | 86.42% |
| OATP1B1 inhibitior | + | 0.8755 | 87.55% |
| OATP1B3 inhibitior | + | 0.9377 | 93.77% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9794 | 97.94% |
| P-glycoprotein inhibitior | + | 0.7660 | 76.60% |
| P-glycoprotein substrate | + | 0.8322 | 83.22% |
| CYP3A4 substrate | + | 0.6553 | 65.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8853 | 88.53% |
| CYP3A4 inhibition | - | 0.7614 | 76.14% |
| CYP2C9 inhibition | - | 0.9029 | 90.29% |
| CYP2C19 inhibition | - | 0.8791 | 87.91% |
| CYP2D6 inhibition | - | 0.9082 | 90.82% |
| CYP1A2 inhibition | - | 0.9230 | 92.30% |
| CYP2C8 inhibition | + | 0.7305 | 73.05% |
| CYP inhibitory promiscuity | - | 0.9623 | 96.23% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5481 | 54.81% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.9067 | 90.67% |
| Skin irritation | - | 0.7556 | 75.56% |
| Skin corrosion | - | 0.9091 | 90.91% |
| Ames mutagenesis | - | 0.6670 | 66.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7731 | 77.31% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8680 | 86.80% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7052 | 70.52% |
| Acute Oral Toxicity (c) | III | 0.6098 | 60.98% |
| Estrogen receptor binding | - | 0.5093 | 50.93% |
| Androgen receptor binding | + | 0.6797 | 67.97% |
| Thyroid receptor binding | + | 0.5652 | 56.52% |
| Glucocorticoid receptor binding | + | 0.6844 | 68.44% |
| Aromatase binding | - | 0.6790 | 67.90% |
| PPAR gamma | + | 0.8030 | 80.30% |
| Honey bee toxicity | - | 0.5234 | 52.34% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.7134 | 71.34% |
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 | 99.16% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.31% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.24% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.41% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.00% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.02% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.79% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.30% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.53% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.82% | 86.33% |
| CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 89.51% | 91.83% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.47% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.28% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.29% | 97.09% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.45% | 97.28% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.95% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.47% | 95.89% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 84.22% | 86.67% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.69% | 91.24% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.60% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.46% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.43% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.76% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.53% | 97.14% |
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 | 139583192 |
| LOTUS | LTS0064145 |
| wikiData | Q75056900 |