Nosokomycin D
| Internal ID | 69467bbc-4315-4e5a-b52b-553b331aaa87 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | (2R)-3-[[(2R,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6S)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[(2Z,5E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,5,13,17-tetraenoxy]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C58H94N5O27P/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(51(74)75)26-81-91(78,79)90-55-46(47(89-56(61)76)58(11,77)48(88-55)50(60)73)87-53-37(63-33(8)66)39(68)44(34(25-64)83-53)85-52-36(62-32(7)65)38(67)43(31(6)82-52)84-54-42(71)40(69)41(70)45(86-54)49(59)72/h12-13,15,18,21,31,34-48,52-55,64,67-71,77H,5,14,16-17,19-20,22-26H2,1-4,6-11H3,(H2,59,72)(H2,60,73)(H2,61,76)(H,62,65)(H,63,66)(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 | HAFIOCYTDXYWKI-WKIRDRJHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C58H94N5O27P |
| Molecular Weight | 1324.40 g/mol |
| Exact Mass | 1323.58737974 g/mol |
| Topological Polar Surface Area (TPSA) | 505.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | -0.62 |
| 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 | - | 0.8589 | 85.89% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.6635 | 66.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8021 | 80.21% |
| OATP1B3 inhibitior | + | 0.9277 | 92.77% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8526 | 85.26% |
| BSEP inhibitior | + | 0.9446 | 94.46% |
| P-glycoprotein inhibitior | + | 0.7428 | 74.28% |
| P-glycoprotein substrate | + | 0.8077 | 80.77% |
| CYP3A4 substrate | + | 0.7520 | 75.20% |
| 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 | + | 0.8117 | 81.17% |
| 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 | + | 0.5546 | 55.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7277 | 72.77% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6075 | 60.75% |
| 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 | - | 0.7978 | 79.78% |
| Acute Oral Toxicity (c) | III | 0.5902 | 59.02% |
| Estrogen receptor binding | + | 0.6147 | 61.47% |
| Androgen receptor binding | + | 0.7246 | 72.46% |
| Thyroid receptor binding | + | 0.7238 | 72.38% |
| Glucocorticoid receptor binding | + | 0.8113 | 81.13% |
| Aromatase binding | + | 0.7429 | 74.29% |
| PPAR gamma | + | 0.8252 | 82.52% |
| Honey bee toxicity | - | 0.5717 | 57.17% |
| Biodegradation | - | 0.8000 | 80.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 98.97% | 87.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.78% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.00% | 85.14% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 97.74% | 97.29% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 96.36% | 81.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.09% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.97% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.17% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.33% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.43% | 96.47% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.18% | 97.25% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.80% | 97.93% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 91.54% | 89.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.42% | 91.19% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.15% | 89.34% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.53% | 95.58% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.38% | 96.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.23% | 97.36% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.36% | 91.24% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.13% | 93.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.05% | 94.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.51% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.97% | 89.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.45% | 96.90% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.99% | 82.50% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 84.65% | 95.52% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.60% | 96.21% |
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 | 84.18% | 93.85% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.83% | 100.00% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 83.69% | 94.01% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.29% | 92.29% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.62% | 94.00% |
| CHEMBL288 | Q08499 | Phosphodiesterase 4D | 82.58% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.57% | 93.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.42% | 97.47% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 82.14% | 97.88% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 82.06% | 92.78% |
| CHEMBL2474 | P53582 | Methionine aminopeptidase 1 | 81.99% | 97.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.80% | 95.83% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.45% | 99.23% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.18% | 95.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.97% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.82% | 94.45% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 80.50% | 98.57% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.49% | 96.00% |
| 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.
To see more specific details click the taxa you are interested in.
| Bacopa monnieri |
| PubChem | 102041022 |
| LOTUS | LTS0097500 |
| wikiData | Q105030021 |