2-[4-Hydroxy-2-(hydroxymethyl)-6-[[6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | 6142764f-6413-4eba-89db-b06532e790df |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 2-[4-hydroxy-2-(hydroxymethyl)-6-[[6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC |
| SMILES (Isomeric) | CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC |
| InChI | InChI=1S/C52H88O23/c1-21(20-67-46-40(62)38(60)35(57)30(17-53)70-46)9-14-52(66-6)22(2)33-29(75-52)16-28-26-8-7-24-15-25(10-12-50(24,4)27(26)11-13-51(28,33)5)69-49-45(74-48-42(64)39(61)36(58)31(18-54)71-48)43(65)44(32(19-55)72-49)73-47-41(63)37(59)34(56)23(3)68-47/h21-49,53-65H,7-20H2,1-6H3 |
| InChI Key | FXSPQKQLIBUPIL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C52H88O23 |
| Molecular Weight | 1081.20 g/mol |
| Exact Mass | 1080.57163905 g/mol |
| Topological Polar Surface Area (TPSA) | 355.00 Ų |
| XlogP | -0.40 |
| There are no found synonyms. |
![2D Structure of 2-[4-Hydroxy-2-(hydroxymethyl)-6-[[6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/5e428790-8568-11ee-b157-e767d9bd9cbc.jpg "2D Structure of 2-[4-Hydroxy-2-(hydroxymethyl)-6-[[6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-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 | 98.58% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.80% | 91.11% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.59% | 98.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.18% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.60% | 89.05% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.50% | 96.61% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 92.23% | 98.05% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.82% | 92.86% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.61% | 97.93% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.52% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.10% | 94.45% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.85% | 96.21% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 90.50% | 95.36% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.41% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.96% | 97.29% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.19% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.86% | 97.25% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 87.58% | 98.46% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.75% | 93.18% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 86.51% | 92.38% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 86.39% | 92.98% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.94% | 95.58% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.88% | 92.94% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 85.59% | 97.86% |
| CHEMBL204 | P00734 | Thrombin | 85.10% | 96.01% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.93% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.81% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.28% | 96.43% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 84.09% | 97.31% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.02% | 97.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.26% | 97.79% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.96% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.94% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.21% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.00% | 92.50% |
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.
| Smilax aspera |
| PubChem | 163041237 |
| LOTUS | LTS0181835 |
| wikiData | Q105004235 |