(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-16-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-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 | 99b81a39-8799-4775-a698-13d4dab8093b |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-16-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-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(CCC4C3CCC5C4(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)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O |
SMILES (Isomeric) | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)O[C@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O |
InChI | InChI=1S/C51H86O24/c1-20(19-67-45-40(63)37(60)33(56)28(15-52)69-45)7-12-51(66)21(2)32-27(75-51)14-26-24-6-5-22-13-23(8-10-49(22,3)25(24)9-11-50(26,32)4)68-48-44(74-47-42(65)39(62)35(58)30(17-54)71-47)43(36(59)31(18-55)72-48)73-46-41(64)38(61)34(57)29(16-53)70-46/h20-48,52-66H,5-19H2,1-4H3/t20-,21+,22-,23+,24-,25+,26+,27+,28-,29-,30-,31-,32+,33-,34-,35-,36+,37+,38+,39+,40-,41-,42-,43+,44-,45-,46+,47+,48-,49+,50+,51+/m1/s1 |
InChI Key | RIQJROBIWRBZAI-BVFBZPRASA-N |
Popularity | 0 references in papers |
Molecular Formula | C51H86O24 |
Molecular Weight | 1083.20 g/mol |
Exact Mass | 1082.55090361 g/mol |
Topological Polar Surface Area (TPSA) | 387.00 Ų |
XlogP | -0.90 |
There are no found synonyms. |
![2D Structure of (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-16-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-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 2D Structure of (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-16-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-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/d59b5580-84ac-11ee-869d-e74f46ecd814.jpg)
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 | 98.14% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.71% | 91.11% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 94.83% | 96.21% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.65% | 97.09% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.49% | 92.86% |
CHEMBL237 | P41145 | Kappa opioid receptor | 93.36% | 98.10% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.56% | 94.45% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.89% | 89.05% |
CHEMBL220 | P22303 | Acetylcholinesterase | 90.57% | 94.45% |
CHEMBL4302 | P08183 | P-glycoprotein 1 | 90.55% | 92.98% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.52% | 100.00% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.07% | 96.61% |
CHEMBL233 | P35372 | Mu opioid receptor | 89.77% | 97.93% |
CHEMBL2094135 | Q96BI3 | Gamma-secretase | 89.69% | 98.05% |
CHEMBL4581 | P52732 | Kinesin-like protein 1 | 89.49% | 93.18% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 89.33% | 95.93% |
CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 89.23% | 95.36% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.06% | 97.29% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.21% | 95.58% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 86.88% | 97.79% |
CHEMBL206 | P03372 | Estrogen receptor alpha | 86.73% | 97.64% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.76% | 97.25% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.69% | 95.89% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.51% | 93.56% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.35% | 96.47% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.16% | 92.50% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.91% | 95.89% |
CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 84.82% | 98.46% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.91% | 96.77% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.87% | 100.00% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.54% | 95.50% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 82.37% | 97.86% |
CHEMBL242 | Q92731 | Estrogen receptor beta | 82.25% | 98.35% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.22% | 100.00% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.37% | 100.00% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.13% | 91.03% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.94% | 89.00% |
CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 80.83% | 96.67% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.58% | 97.50% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.07% | 97.14% |
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 | 163006044 |
LOTUS | LTS0119188 |
wikiData | Q105237068 |