Sch 58761
| Internal ID | 25b84da5-77e5-4d56-8fea-6641a3f21fcf |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | [(2R,3R,4R,6S)-6-[(2R,2'R,3'S,3aR,4R,4'R,6S,7S,7aR)-6-[(2R,3S,4S,5R,6S)-2-[(2R,3S,4S,5S,6S)-6-[(3aR,3'aS,4R,6'S,7R,7'R,7aS,7'aS)-7-(3-chloro-2,4-dihydroxy-6-methylbenzoyl)oxy-7'-hydroxyspiro[3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4,2'-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran]-6'-yl]oxy-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy-4',7-dihydroxy-2',4,7a-trimethylspiro[3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,6'-oxane]-3'-yl]oxy-4-[(2S,4S,5R,6S)-5-methoxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-2-methyloxan-3-yl] 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate |
| SMILES (Canonical) | CC1C(C(CC(O1)OC2C(OC3(CC2O)OC4C(OC(C(C4(O3)C)O)OC5C(C(OC(C5OC)C)OC6C(OC(C(C6O)OC)OC7C(C8C(CO7)OC9(O8)C1C(C(CO9)OC(=O)C2=C(C(=C(C=C2C)O)Cl)O)OCO1)O)COC)O)C)C)OC1CC(C(C(O1)C)OC)(C)[N+](=O)[O-])OC(=O)C1=C(C(=C(C(=C1OC)Cl)O)Cl)C |
| SMILES (Isomeric) | C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@]3(C[C@H]2O)O[C@@H]4[C@H](O[C@H]([C@H]([C@]4(O3)C)O)O[C@H]5[C@@H]([C@H](O[C@H]([C@H]5OC)C)O[C@@H]6[C@H](O[C@H]([C@H]([C@H]6O)OC)O[C@H]7[C@@H]([C@H]8[C@H](CO7)O[C@@]9(O8)[C@H]1[C@H]([C@@H](CO9)OC(=O)C2=C(C(=C(C=C2C)O)Cl)O)OCO1)O)COC)O)C)C)O[C@H]1C[C@]([C@H]([C@@H](O1)C)OC)(C)[N+](=O)[O-])OC(=O)C1=C(C(=C(C(=C1OC)Cl)O)Cl)C |
| InChI | InChI=1S/C70H96Cl3NO38/c1-23-15-30(75)41(72)43(77)38(23)61(83)101-34-21-95-70(60-53(34)93-22-94-60)109-35-20-92-63(46(80)52(35)110-70)107-65-56(90-13)45(79)51(33(102-65)19-87-10)105-64-47(81)55(50(88-11)26(4)98-64)106-66-57(82)68(9)59(29(7)99-66)111-69(112-68)17-31(76)48(27(5)108-69)103-36-16-32(100-37-18-67(8,74(85)86)58(91-14)28(6)97-37)49(25(3)96-36)104-62(84)39-24(2)40(71)44(78)42(73)54(39)89-12/h15,25-29,31-37,45-53,55-60,63-66,75-82H,16-22H2,1-14H3/t25-,26+,27-,28+,29-,31-,32-,33-,34-,35+,36+,37+,45+,46-,47+,48-,49-,50-,51-,52-,53+,55+,56+,57-,58+,59-,60-,63+,64-,65+,66+,67+,68-,69-,70-/m1/s1 |
| InChI Key | IWKRNDGQJUXDNZ-ZRFLIYSHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C70H96Cl3NO38 |
| Molecular Weight | 1665.80 g/mol |
| Exact Mass | 1663.467591 g/mol |
| Topological Polar Surface Area (TPSA) | 482.00 Ų |
| XlogP | 2.20 |
| 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 | 99.93% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 97.06% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.73% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.50% | 96.09% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 96.16% | 92.98% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.10% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.89% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.38% | 91.49% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 94.83% | 97.21% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.18% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.66% | 91.19% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 93.50% | 92.68% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.86% | 96.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 92.45% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.74% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.05% | 96.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.65% | 96.77% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.63% | 95.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.90% | 96.61% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.83% | 86.92% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.63% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.70% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.28% | 94.45% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.82% | 96.90% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.50% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.14% | 92.88% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.09% | 95.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.26% | 96.43% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 83.74% | 97.53% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.35% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.33% | 100.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.87% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.41% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.60% | 98.95% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.41% | 93.18% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.27% | 94.80% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.22% | 100.00% |
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 | 10749074 |
| LOTUS | LTS0058965 |
| wikiData | Q77381957 |