2-[4-Hydroxy-2-(hydroxymethyl)-6-(15-hydroxy-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-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 5fa56142-4efb-4cfe-9ee8-422fd8a23626 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 2-[4-hydroxy-2-(hydroxymethyl)-6-(15-hydroxy-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-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)C)C)C)OC1 |
| SMILES (Isomeric) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)C)C)C)OC1 |
| InChI | InChI=1S/C45H74O19/c1-18-7-10-45(57-17-18)19(2)30-26(64-45)12-23-21-6-5-20-11-25(24(49)13-44(20,4)22(21)8-9-43(23,30)3)58-42-39(63-41-36(55)34(53)32(51)28(15-47)60-41)37(56)38(29(16-48)61-42)62-40-35(54)33(52)31(50)27(14-46)59-40/h18-42,46-56H,5-17H2,1-4H3 |
| InChI Key | SWCXVFJYVULKIS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H74O19 |
| Molecular Weight | 919.10 g/mol |
| Exact Mass | 918.48243013 g/mol |
| Topological Polar Surface Area (TPSA) | 296.00 Ų |
| XlogP | 0.20 |
| There are no found synonyms. |
![2D Structure of 2-[4-Hydroxy-2-(hydroxymethyl)-6-(15-hydroxy-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-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/e7031c00-8660-11ee-afaa-278ebbca8fc2.jpg "2D Structure of 2-[4-Hydroxy-2-(hydroxymethyl)-6-(15-hydroxy-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-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-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 | 98.45% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.87% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.96% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.71% | 97.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 93.45% | 98.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.70% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.57% | 97.93% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.73% | 96.21% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.66% | 95.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.41% | 95.93% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.22% | 89.05% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.19% | 92.86% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 89.97% | 97.86% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.61% | 95.58% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.65% | 92.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.07% | 95.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.79% | 97.25% |
| CHEMBL204 | P00734 | Thrombin | 86.73% | 96.01% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.03% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.76% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.70% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.31% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.31% | 94.45% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.74% | 97.28% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.06% | 86.92% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 82.08% | 96.67% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 81.93% | 97.31% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.95% | 96.77% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.95% | 95.83% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 80.91% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.65% | 97.29% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.26% | 100.00% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 80.22% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.04% | 92.94% |
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.
| Agave utahensis |
| PubChem | 74976233 |
| LOTUS | LTS0105347 |
| wikiData | Q105262585 |