2-(Hydroxymethyl)-6-[4-hydroxy-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-3-yl]oxyoxane-3,4,5-triol
| Internal ID | c58cc684-00e0-4192-be3d-2544bf4d80e9 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 2-(hydroxymethyl)-6-[4-hydroxy-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-3-yl]oxyoxane-3,4,5-triol |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)OC9C(C(C(CO9)O)O)O)O)OC2C(C(C(C(O2)CO)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(CO8)O)O)O)OC9C(C(C(CO9)O)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)C)C)C)OC1 |
| InChI | InChI=1S/C49H80O21/c1-20-7-12-49(64-16-20)21(2)32-29(70-49)14-26-24-6-5-22-13-23(8-10-47(22,3)25(24)9-11-48(26,32)4)65-46-42(69-45-39(59)36(56)35(55)30(15-50)66-45)40(60)41(68-44-38(58)34(54)28(52)18-62-44)31(67-46)19-63-43-37(57)33(53)27(51)17-61-43/h20-46,50-60H,5-19H2,1-4H3 |
| InChI Key | GLLQBFOUGGRCKY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C49H80O21 |
| Molecular Weight | 1005.10 g/mol |
| Exact Mass | 1004.51920956 g/mol |
| Topological Polar Surface Area (TPSA) | 315.00 Ų |
| XlogP | -0.30 |
| There are no found synonyms. |
![2D Structure of 2-(Hydroxymethyl)-6-[4-hydroxy-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-3-yl]oxyoxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/cfc95ec0-83b9-11ee-94a3-d5bcbed315d2.jpg "2D Structure of 2-(Hydroxymethyl)-6-[4-hydroxy-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-3-yl]oxyoxane-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 | 98.46% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.46% | 91.11% |
| CHEMBL233 | P35372 | Mu opioid receptor | 96.52% | 97.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.46% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.36% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.87% | 96.61% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 93.18% | 98.10% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.10% | 97.25% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 93.08% | 89.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.86% | 95.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.52% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.21% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.88% | 94.45% |
| CHEMBL204 | P00734 | Thrombin | 90.54% | 96.01% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.94% | 92.50% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.68% | 95.58% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 89.28% | 97.86% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.04% | 92.94% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.09% | 96.21% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.98% | 92.86% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.89% | 97.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.16% | 96.43% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.34% | 100.00% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.05% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.70% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.87% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.86% | 96.95% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 81.23% | 92.32% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.20% | 93.04% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.19% | 86.92% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 81.11% | 80.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.09% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.08% | 89.00% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 80.94% | 96.67% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.74% | 93.10% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.43% | 93.18% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.42% | 95.83% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 80.17% | 95.00% |
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.
| Asparagus cochinchinensis |
| PubChem | 72795700 |
| LOTUS | LTS0144395 |
| wikiData | Q105011014 |