2-[[6-[4,5-Dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | b88c447f-5124-41d8-80f7-99d55c6e2c51 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 2-[[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)OC1 |
| SMILES (Isomeric) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)OC1 |
| InChI | InChI=1S/C51H84O23/c1-20-7-12-51(66-18-20)21(2)32-27(74-51)14-26-24-6-5-22-13-23(8-10-49(22,3)25(24)9-11-50(26,32)4)67-46-42(64)39(61)43(30(17-54)70-46)72-48-44(73-47-41(63)37(59)34(56)29(16-53)69-47)38(60)35(57)31(71-48)19-65-45-40(62)36(58)33(55)28(15-52)68-45/h20-48,52-64H,5-19H2,1-4H3 |
| InChI Key | QXPWRDBGOTWLKS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C51H84O23 |
| Molecular Weight | 1065.20 g/mol |
| Exact Mass | 1064.54033892 g/mol |
| Topological Polar Surface Area (TPSA) | 355.00 Ų |
| XlogP | -1.00 |
| There are no found synonyms. |
![2D Structure of 2-[[6-[4,5-Dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/fd5b6ae0-8423-11ee-a71d-47623b2eb702.jpg "2D Structure of 2-[[6-[4,5-Dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-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 | 98.07% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.03% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.17% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.94% | 96.61% |
| CHEMBL233 | P35372 | Mu opioid receptor | 94.76% | 97.93% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 93.46% | 98.10% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.18% | 97.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 92.35% | 95.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.95% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.69% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.48% | 95.93% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.40% | 92.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.88% | 92.86% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.28% | 94.45% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.49% | 96.21% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 87.29% | 97.86% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.23% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.18% | 95.58% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.76% | 97.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.43% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.40% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.35% | 97.79% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.32% | 96.77% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.16% | 96.43% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.97% | 92.32% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.93% | 96.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.91% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.68% | 89.00% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.49% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.44% | 93.10% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.17% | 96.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.96% | 93.04% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.93% | 86.92% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 80.43% | 97.78% |
| CHEMBL2094128 | P24941 | Cyclin-dependent kinase 2/cyclin A | 80.28% | 97.25% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 80.09% | 97.64% |
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.
| Yucca filamentosa |
| PubChem | 24838380 |
| LOTUS | LTS0221801 |
| wikiData | Q105229812 |