(6Z,9Z,17S)-17-hydroxy-N-[2-[5-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]octadeca-6,9-dienamide
| Internal ID | 88c5588a-b6fe-404a-b71b-4cb6be12a45f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | (6Z,9Z,17S)-17-hydroxy-N-[2-[5-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]octadeca-6,9-dienamide |
| SMILES (Canonical) | CC(CCCCCCC=CCC=CCCCCC(=O)NCCC1=CNC2=C1C=C(C=C2)OC3C(C(C(C(O3)COC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C[C@@H](CCCCCC/C=C\C/C=C\CCCCC(=O)NCCC1=CNC2=C1C=C(C=C2)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO[C@H]4[C@H]([C@H]([C@@H]([C@@H](O4)CO[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)CO)O)O)O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C46H72N2O18/c1-26(50)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-34(51)47-20-19-27-22-48-30-18-17-28(21-29(27)30)63-46-43(60)40(57)37(54)33(66-46)25-62-45-42(59)39(56)36(53)32(65-45)24-61-44-41(58)38(55)35(52)31(23-49)64-44/h2-3,6,8,17-18,21-22,26,31-33,35-46,48-50,52-60H,4-5,7,9-16,19-20,23-25H2,1H3,(H,47,51)/b3-2-,8-6-/t26-,31-,32-,33-,35+,36+,37+,38+,39-,40-,41-,42-,43-,44+,45+,46+/m0/s1 |
| InChI Key | GAHUNWOQRNFUAG-AIQAHIEKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H72N2O18 |
| Molecular Weight | 941.10 g/mol |
| Exact Mass | 940.47801345 g/mol |
| Topological Polar Surface Area (TPSA) | 323.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of (6Z,9Z,17S)-17-hydroxy-N-[2-[5-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]octadeca-6,9-dienamide](https://plantaedb.com/storage/docs/compounds/2023/11/6336fab0-82fa-11ee-aaf1-d97fae237255.jpg "2D Structure of (6Z,9Z,17S)-17-hydroxy-N-[2-[5-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]octadeca-6,9-dienamide")
| 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 | 99.84% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.01% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.97% | 99.17% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 98.36% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.88% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.75% | 94.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.20% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.72% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.47% | 89.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 93.11% | 95.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 92.84% | 85.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.80% | 97.09% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 91.87% | 94.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 90.17% | 92.88% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 89.66% | 93.18% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.66% | 89.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.69% | 94.45% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 86.07% | 92.32% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.03% | 94.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.00% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.67% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.26% | 98.75% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 83.37% | 95.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.28% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.71% | 94.80% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 82.58% | 89.44% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.99% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.53% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.29% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.21% | 90.08% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.91% | 95.83% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.24% | 90.00% |
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.
To see more specific details click the taxa you are interested in.
| Withania somnifera |
| PubChem | 162877706 |
| LOTUS | LTS0042781 |
| wikiData | Q105005367 |