16-[5-Hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-12,15,18-triol
| Internal ID | 14a0f014-b205-4c6d-8fe8-b48e11a9cbc8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 16-[5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-12,15,18-triol |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5(C4CCC6(C5(CC(C(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)O)C)O)O)C)C)OC1 |
| SMILES (Isomeric) | CC1CCC2(C(C3C(O2)CC4C3(CCC5(C4CCC6(C5(CC(C(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)O)C)O)O)C)C)OC1 |
| InChI | InChI=1S/C45H74O20/c1-18-6-9-45(58-17-18)19(2)28-24(65-45)12-22-21-7-8-43(56)14-25(23(48)13-42(43,5)44(21,57)11-10-41(22,28)4)60-40-37(64-38-34(54)32(52)29(49)20(3)59-38)36(31(51)27(16-47)62-40)63-39-35(55)33(53)30(50)26(15-46)61-39/h18-40,46-57H,6-17H2,1-5H3 |
| InChI Key | PRHHHZNFKWHKPA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H74O20 |
| Molecular Weight | 935.10 g/mol |
| Exact Mass | 934.47734475 g/mol |
| Topological Polar Surface Area (TPSA) | 317.00 Ų |
| XlogP | -1.60 |
| There are no found synonyms. |
![2D Structure of 16-[5-Hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-12,15,18-triol](https://plantaedb.com/storage/docs/compounds/2023/11/0680a7e0-86a1-11ee-8eb3-af47489740c5.jpg "2D Structure of 16-[5-Hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-12,15,18-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 | 98.42% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.87% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.02% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.41% | 95.93% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 92.88% | 95.38% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 92.02% | 95.50% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.89% | 91.49% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 91.35% | 91.24% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.72% | 92.86% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.71% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.47% | 94.45% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 89.73% | 97.31% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.53% | 95.89% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 89.36% | 97.86% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.84% | 92.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.61% | 96.61% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 86.18% | 95.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.03% | 96.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.79% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.45% | 85.14% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.26% | 98.10% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.06% | 89.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.78% | 86.92% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.77% | 100.00% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 84.02% | 99.17% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.82% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.38% | 86.33% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.35% | 95.58% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 82.49% | 94.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.43% | 93.04% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.89% | 97.28% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.65% | 100.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.46% | 95.83% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.12% | 92.32% |
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.
| Agapanthus inapertus |
| PubChem | 163082901 |
| LOTUS | LTS0129428 |
| wikiData | Q105213703 |