2-[[6-[4,5-Dihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
| Internal ID | b45aeaec-6fad-4e84-b6f2-9ad7e357ff46 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 2-[[6-[4,5-dihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)COC2C(C(C(C(O2)C)O)O)O)O)O)O)O)O)C)C)C)OC1 |
| SMILES (Isomeric) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)COC2C(C(C(C(O2)C)O)O)O)O)O)O)O)O)C)C)C)OC1 |
| InChI | InChI=1S/C51H84O22/c1-20-8-13-51(66-17-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-47-43(63)39(59)44(31(71-47)19-65-46-41(61)37(57)34(54)29(16-52)69-46)72-48-42(62)38(58)35(55)30(70-48)18-64-45-40(60)36(56)33(53)22(3)67-45/h20-48,52-63H,6-19H2,1-5H3 |
| InChI Key | SJWPDTJDCFSPLW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C51H84O22 |
| Molecular Weight | 1049.20 g/mol |
| Exact Mass | 1048.54542430 g/mol |
| Topological Polar Surface Area (TPSA) | 335.00 Ų |
| XlogP | -0.50 |
| There are no found synonyms. |
![2D Structure of 2-[[6-[4,5-Dihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/5feebe70-864d-11ee-bee5-6f5ed0d44dc7.jpg "2D Structure of 2-[[6-[4,5-Dihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-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 | 98.06% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.64% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.07% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.36% | 96.61% |
| CHEMBL233 | P35372 | Mu opioid receptor | 93.79% | 97.93% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 93.34% | 98.10% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.59% | 95.93% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.20% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.79% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.25% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.69% | 97.25% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 89.25% | 97.31% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 88.61% | 97.86% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.95% | 92.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.93% | 92.86% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.28% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.78% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.42% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.08% | 95.89% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.63% | 97.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.51% | 96.21% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.20% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.07% | 93.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.63% | 95.89% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.98% | 86.92% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.82% | 91.49% |
| CHEMBL2094128 | P24941 | Cyclin-dependent kinase 2/cyclin A | 82.47% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.42% | 96.77% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.30% | 93.04% |
| CHEMBL204 | P00734 | Thrombin | 81.91% | 96.01% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.50% | 96.43% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 81.48% | 92.32% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.46% | 100.00% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 80.51% | 96.67% |
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.
| Asparagus racemosus |
| PubChem | 163032556 |
| LOTUS | LTS0262394 |
| wikiData | Q105254600 |