Nosokomycin C
| Internal ID | 426429df-46a6-47b7-9386-6da7d24b5baf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3R,4R,5S,6S)-6-carbamoyl-4-carbamoyloxy-2-[[(2R)-2-carboxy-2-[(2Z,5E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,5,13,17-tetraenoxy]ethoxy]-hydroxyphosphoryl]oxy-5-hydroxy-5-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C58H93N4O28P/c1-27(2)15-14-17-28(3)18-19-30(5)20-23-57(9,10)22-13-12-16-29(4)21-24-80-35(50(72)73)26-81-91(78,79)90-55-46(47(89-56(60)76)58(11,77)48(88-55)49(59)71)87-53-37(62-33(8)65)39(67)44(34(25-63)83-53)85-52-36(61-32(7)64)38(66)43(31(6)82-52)84-54-42(70)40(68)41(69)45(86-54)51(74)75/h12-13,15,18,21,31,34-48,52-55,63,66-70,77H,5,14,16-17,19-20,22-26H2,1-4,6-11H3,(H2,59,71)(H2,60,76)(H,61,64)(H,62,65)(H,72,73)(H,74,75)(H,78,79)/b13-12+,28-18+,29-21-/t31-,34-,35-,36-,37-,38-,39-,40+,41+,42-,43-,44-,45+,46-,47-,48-,52+,53+,54-,55-,58+/m1/s1 |
| InChI Key | AMBSTVQRSFZFAG-WKIRDRJHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C58H93N4O28P |
| Molecular Weight | 1325.30 g/mol |
| Exact Mass | 1324.57139532 g/mol |
| Topological Polar Surface Area (TPSA) | 499.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | -0.02 |
| H-Bond Acceptor | 25 |
| H-Bond Donor | 14 |
| Rotatable Bonds | 33 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7507 | 75.07% |
| Caco-2 | - | 0.8590 | 85.90% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.6635 | 66.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8033 | 80.33% |
| OATP1B3 inhibitior | + | 0.9277 | 92.77% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8526 | 85.26% |
| BSEP inhibitior | + | 0.9371 | 93.71% |
| P-glycoprotein inhibitior | + | 0.7428 | 74.28% |
| P-glycoprotein substrate | + | 0.8057 | 80.57% |
| CYP3A4 substrate | + | 0.7521 | 75.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8627 | 86.27% |
| CYP3A4 inhibition | - | 0.6137 | 61.37% |
| CYP2C9 inhibition | - | 0.7721 | 77.21% |
| CYP2C19 inhibition | - | 0.7299 | 72.99% |
| CYP2D6 inhibition | - | 0.8853 | 88.53% |
| CYP1A2 inhibition | - | 0.7800 | 78.00% |
| CYP2C8 inhibition | + | 0.8140 | 81.40% |
| CYP inhibitory promiscuity | - | 0.8989 | 89.89% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5240 | 52.40% |
| Eye corrosion | - | 0.9780 | 97.80% |
| Eye irritation | - | 0.8964 | 89.64% |
| Skin irritation | - | 0.7535 | 75.35% |
| Skin corrosion | - | 0.9139 | 91.39% |
| Ames mutagenesis | + | 0.5446 | 54.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7170 | 71.70% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5950 | 59.50% |
| skin sensitisation | - | 0.8219 | 82.19% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8318 | 83.18% |
| Acute Oral Toxicity (c) | III | 0.5902 | 59.02% |
| Estrogen receptor binding | + | 0.6297 | 62.97% |
| Androgen receptor binding | + | 0.7267 | 72.67% |
| Thyroid receptor binding | + | 0.7196 | 71.96% |
| Glucocorticoid receptor binding | + | 0.8022 | 80.22% |
| Aromatase binding | + | 0.7213 | 72.13% |
| PPAR gamma | + | 0.8218 | 82.18% |
| Honey bee toxicity | - | 0.5721 | 57.21% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9828 | 98.28% |
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 | 98.84% | 91.11% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 98.57% | 87.67% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 98.14% | 97.29% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.99% | 85.14% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 96.12% | 81.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.83% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.42% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.75% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.33% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.70% | 96.47% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 92.66% | 89.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.47% | 91.19% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 91.46% | 95.58% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.14% | 97.25% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.55% | 97.93% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.38% | 96.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.23% | 97.36% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.61% | 96.61% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.36% | 91.24% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.13% | 93.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.23% | 89.34% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.05% | 94.33% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 86.53% | 94.01% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.27% | 89.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 85.73% | 92.29% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.45% | 96.90% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.27% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.87% | 82.50% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 83.77% | 97.88% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 83.59% | 95.52% |
| CHEMBL2474 | P53582 | Methionine aminopeptidase 1 | 82.83% | 97.09% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.70% | 91.03% |
| CHEMBL288 | Q08499 | Phosphodiesterase 4D | 82.58% | 97.50% |
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 | 82.51% | 93.85% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.41% | 95.83% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.32% | 96.21% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.04% | 95.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.93% | 91.07% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.75% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.54% | 99.23% |
| CHEMBL251 | P29274 | Adenosine A2a receptor | 81.53% | 94.40% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 80.89% | 97.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.46% | 94.45% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.35% | 97.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.24% | 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 | 102041023 |
| LOTUS | LTS0261287 |
| wikiData | Q104914552 |