(2S,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2S,4S,8S,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 9a0f6760-747e-433c-b6b2-569df23b7fd5 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2S,4S,8S,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1=C(OC2C1C3(CCC4C(C3C2)CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)CCC(C)COC8C(C(C(C(O8)CO)O)O)O |
| SMILES (Isomeric) | CC1=C(O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)CC[C@H](C)CO[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O |
| InChI | InChI=1S/C45H74O18/c1-19(18-57-41-38(55)35(52)32(49)28(15-46)60-41)5-8-26-20(2)31-27(59-26)14-25-23-7-6-21-13-22(9-11-44(21,3)24(23)10-12-45(25,31)4)58-43-40(37(54)34(51)30(17-48)62-43)63-42-39(56)36(53)33(50)29(16-47)61-42/h19,21-25,27-43,46-56H,5-18H2,1-4H3/t19-,21+,22-,23+,24-,25-,27-,28+,29+,30+,31-,32+,33+,34-,35-,36-,37-,38+,39+,40+,41-,42-,43+,44-,45-/m0/s1 |
| InChI Key | ROHLIYKWVMBBFX-FLYIRSBPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H74O18 |
| Molecular Weight | 903.10 g/mol |
| Exact Mass | 902.48751551 g/mol |
| Topological Polar Surface Area (TPSA) | 287.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2S,4S,8S,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/1dc51c70-8704-11ee-b1c5-fb6ee569359f.jpg "2D Structure of (2S,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2S,4S,8S,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.23% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.41% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.14% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.61% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.04% | 97.79% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.04% | 96.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.72% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.50% | 96.38% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.98% | 98.10% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.37% | 92.86% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 88.35% | 93.18% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.02% | 95.93% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.81% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.74% | 96.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.52% | 100.00% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 87.42% | 91.65% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.73% | 95.89% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.39% | 98.05% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 84.78% | 97.64% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.03% | 96.61% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.83% | 95.58% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.78% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.76% | 95.89% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.74% | 97.93% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.71% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.45% | 89.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.34% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.78% | 92.50% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.51% | 96.37% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.05% | 94.75% |
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.
| Anemarrhena asphodeloides |
| PubChem | 162898143 |
| LOTUS | LTS0194317 |
| wikiData | Q105242226 |