Jbir-139
| Internal ID | ff82563a-7fc2-47b0-851e-3cf7b3395c4d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > N-acyl-alpha-hexosamines |
| IUPAC Name | N-[(2R,3R,4R,5R,6R)-2-[[15-[3,5-dihydroxy-7-[(2R,5S,6R)-5-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,6-dimethylnonan-2-yl]-29-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7,9,23,25,31,32,33-octahydroxy-2,6,28-trimethyl-17-oxo-16,35-dioxabicyclo[29.3.1]pentatriaconta-10,12,18,20-tetraen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C85H145NO36/c1-14-58(115-67-30-28-60(45(9)110-67)116-66-29-27-53(92)44(8)109-66)41(5)70(98)43(7)71(99)42(6)59-23-19-15-17-22-51(90)32-54(93)39(3)55(94)33-61(117-82-69(86-49(13)88)76(104)75(103)64(37-87)119-82)40(4)62-34-57(96)81(107)85(108,122-62)36-63(38(2)25-26-52(91)31-50(89)21-18-16-20-24-65(97)114-59)118-84-80(121-83-78(106)77(105)73(101)47(11)112-83)79(74(102)48(12)113-84)120-68-35-56(95)72(100)46(10)111-68/h15-20,22,24,38-48,50-64,66-84,87,89-96,98-108H,14,21,23,25-37H2,1-13H3,(H,86,88)/t38?,39?,40?,41?,42?,43?,44-,45-,46-,47-,48-,50?,51?,52?,53+,54?,55?,56-,57?,58?,59?,60+,61?,62?,63?,64-,66+,67+,68+,69-,70?,71?,72-,73-,74-,75+,76-,77+,78-,79+,80-,81?,82-,83+,84+,85?/m1/s1 |
| InChI Key | NZFSPTVIJKCDEB-FPUUSJGGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C85H145NO36 |
| Molecular Weight | 1757.00 g/mol |
| Exact Mass | 1755.9546299 g/mol |
| Topological Polar Surface Area (TPSA) | 580.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 99.66% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 98.72% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.57% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.25% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.65% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.65% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.99% | 96.21% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.55% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.42% | 93.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.68% | 98.95% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 90.55% | 98.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.50% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.36% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.00% | 96.61% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.59% | 97.36% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.03% | 91.24% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.35% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.66% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.51% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.19% | 86.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.09% | 96.47% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.06% | 89.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.53% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.17% | 94.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.15% | 96.90% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.08% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.89% | 95.50% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 83.74% | 92.78% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.61% | 90.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.46% | 94.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.18% | 96.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.12% | 100.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 82.68% | 94.45% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 82.64% | 99.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.56% | 91.07% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.87% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.76% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.72% | 95.56% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.77% | 95.71% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.04% | 98.75% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.01% | 95.83% |
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 | 139587050 |
| LOTUS | LTS0069738 |
| wikiData | Q77520330 |