2-[4-[6,10-Dihydroxy-16-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 919c3387-1510-408f-bb53-6c073a5a664f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 2-[4-[6,10-dihydroxy-16-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1C2C(CC3C2(C(CC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)O)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O |
| SMILES (Isomeric) | CC1C2C(CC3C2(C(CC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)O)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O |
| InChI | InChI=1S/C51H86O25/c1-19(18-68-45-40(64)37(61)33(57)27(14-52)70-45)7-10-51(67)20(2)32-26(76-51)12-25-23-6-5-21-11-22(8-9-49(21,3)24(23)13-31(56)50(25,32)4)69-48-44(75-47-42(66)39(63)35(59)29(16-54)72-47)43(36(60)30(17-55)73-48)74-46-41(65)38(62)34(58)28(15-53)71-46/h19-48,52-67H,5-18H2,1-4H3 |
| InChI Key | FCTNHGADZUNCDX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C51H86O25 |
| Molecular Weight | 1099.20 g/mol |
| Exact Mass | 1098.54581822 g/mol |
| Topological Polar Surface Area (TPSA) | 407.00 Ų |
| XlogP | -2.20 |
| There are no found synonyms. |
![2D Structure of 2-[4-[6,10-Dihydroxy-16-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/cd7b6850-816a-11ee-b073-4560c22b7069.jpg "2D Structure of 2-[4-[6,10-Dihydroxy-16-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-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 | 97.84% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.35% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.65% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 94.42% | 96.21% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.76% | 92.86% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.74% | 89.05% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 92.48% | 98.10% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 92.29% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.49% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.35% | 94.45% |
| CHEMBL233 | P35372 | Mu opioid receptor | 90.98% | 97.93% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 90.40% | 98.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.23% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.84% | 96.61% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.19% | 97.29% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.66% | 96.47% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 87.60% | 95.36% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.49% | 97.25% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 87.49% | 97.64% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 87.46% | 93.18% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 85.36% | 92.98% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.11% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.97% | 93.56% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 84.82% | 98.46% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.53% | 96.77% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 84.46% | 97.86% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.01% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.61% | 97.79% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.15% | 92.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.62% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.15% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.97% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.83% | 91.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.95% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.90% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.85% | 92.94% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.69% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.65% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.58% | 97.14% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 80.30% | 98.35% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.24% | 95.58% |
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 gigantea |
| PubChem | 162846767 |
| LOTUS | LTS0204843 |
| wikiData | Q104993365 |