Nosokomycin A
| Internal ID | e29f3735-0b34-4663-876b-ca8672114bd5 |
| 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-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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/C64H103N4O33P/c1-28(2)15-14-17-29(3)18-19-31(5)20-23-63(9,10)22-13-12-16-30(4)21-24-89-37(55(81)82)27-91-102(87,88)101-61-51(52(100-62(66)85)64(11,86)53(99-61)54(65)80)98-58-39(68-34(8)71)42(74)49(36(94-58)26-90-59-46(78)43(75)40(72)35(25-69)93-59)96-57-38(67-33(7)70)41(73)48(32(6)92-57)95-60-47(79)44(76)45(77)50(97-60)56(83)84/h12-13,15,18,21,32,35-53,57-61,69,72-79,86H,5,14,16-17,19-20,22-27H2,1-4,6-11H3,(H2,65,80)(H2,66,85)(H,67,70)(H,68,71)(H,81,82)(H,83,84)(H,87,88)/b13-12+,29-18+,30-21-/t32-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45+,46-,47-,48-,49-,50+,51-,52-,53-,57+,58+,59-,60-,61-,64+/m1/s1 |
| InChI Key | AFBSECGAINOYAH-OQDLKAIYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C64H103N4O33P |
| Molecular Weight | 1487.50 g/mol |
| Exact Mass | 1486.6242187 g/mol |
| Topological Polar Surface Area (TPSA) | 579.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | -2.19 |
| H-Bond Acceptor | 30 |
| H-Bond Donor | 17 |
| Rotatable Bonds | 36 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7507 | 75.07% |
| Caco-2 | - | 0.8583 | 85.83% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.6635 | 66.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8012 | 80.12% |
| OATP1B3 inhibitior | + | 0.9277 | 92.77% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8526 | 85.26% |
| BSEP inhibitior | + | 0.9337 | 93.37% |
| P-glycoprotein inhibitior | + | 0.7423 | 74.23% |
| P-glycoprotein substrate | + | 0.8157 | 81.57% |
| CYP3A4 substrate | + | 0.7548 | 75.48% |
| 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 | + | 0.8281 | 82.81% |
| 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 | - | 0.8959 | 89.59% |
| Skin irritation | - | 0.7535 | 75.35% |
| Skin corrosion | - | 0.9139 | 91.39% |
| Ames mutagenesis | + | 0.5346 | 53.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7260 | 72.60% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5700 | 57.00% |
| skin sensitisation | - | 0.8219 | 82.19% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7708 | 77.08% |
| Acute Oral Toxicity (c) | III | 0.5902 | 59.02% |
| Estrogen receptor binding | + | 0.5527 | 55.27% |
| Androgen receptor binding | + | 0.7401 | 74.01% |
| Thyroid receptor binding | + | 0.7367 | 73.67% |
| Glucocorticoid receptor binding | + | 0.8085 | 80.85% |
| Aromatase binding | + | 0.7321 | 73.21% |
| PPAR gamma | + | 0.8032 | 80.32% |
| Honey bee toxicity | - | 0.5758 | 57.58% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| 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 | 98.97% | 91.11% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 98.44% | 87.67% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.87% | 97.29% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.77% | 85.14% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 96.15% | 81.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.17% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.81% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.16% | 96.47% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.98% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.80% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.71% | 98.95% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 92.66% | 89.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.39% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.67% | 91.19% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.52% | 96.61% |
| CHEMBL233 | P35372 | Mu opioid receptor | 90.53% | 97.93% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 90.14% | 95.58% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.34% | 97.36% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.52% | 91.24% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.47% | 96.90% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.24% | 94.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.86% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.67% | 89.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.59% | 89.34% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 86.30% | 92.29% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.41% | 95.83% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.15% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.87% | 82.50% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.92% | 93.18% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.86% | 96.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.76% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.75% | 99.23% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 82.71% | 97.88% |
| CHEMBL251 | P29274 | Adenosine A2a receptor | 82.62% | 94.40% |
| CHEMBL2474 | P53582 | Methionine aminopeptidase 1 | 82.61% | 97.09% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.01% | 92.32% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.36% | 95.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.89% | 92.50% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.57% | 94.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.36% | 95.71% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 80.18% | 98.57% |
| CHEMBL5028 | O14672 | ADAM10 | 80.14% | 97.50% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 102041020 |
| LOTUS | LTS0041678 |
| wikiData | Q104910914 |