(1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one
Internal ID | d4043b2f-b7ba-4aa8-9f8a-8f102e9f529c |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | (1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one |
SMILES (Canonical) | CC1C2C(CC3C2(C(=O)CC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O |
SMILES (Isomeric) | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(C(=O)C[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)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O[C@]1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O |
InChI | InChI=1S/C45H74O20/c1-18(17-59-40-37(56)34(53)31(50)26(14-46)61-40)7-10-45(58)19(2)30-25(65-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)60-42-39(36(55)33(52)28(16-48)63-42)64-41-38(57)35(54)32(51)27(15-47)62-41/h18-28,30-42,46-48,50-58H,5-17H2,1-4H3/t18-,19+,20-,21+,22-,23+,24+,25+,26-,27-,28-,30+,31-,32-,33+,34+,35+,36+,37-,38-,39-,40-,41+,42-,43+,44-,45+/m1/s1 |
InChI Key | QRZZBHHRPYNGFQ-XSKQCWJSSA-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) | 324.00 Ų |
XlogP | -0.90 |
There are no found synonyms. |
![2D Structure of (1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one 2D Structure of (1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one](https://plantaedb.com/storage/docs/compounds/2023/11/eec3d590-84c5-11ee-acad-5b35cc29915d.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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.07% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.48% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.56% | 97.09% |
CHEMBL220 | P22303 | Acetylcholinesterase | 93.24% | 94.45% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.82% | 94.75% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.50% | 96.21% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.12% | 94.45% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.11% | 100.00% |
CHEMBL4581 | P52732 | Kinesin-like protein 1 | 88.93% | 93.18% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 86.31% | 97.79% |
CHEMBL4302 | P08183 | P-glycoprotein 1 | 86.10% | 92.98% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.02% | 86.33% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.70% | 92.86% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.04% | 93.56% |
CHEMBL2581 | P07339 | Cathepsin D | 84.90% | 98.95% |
CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.88% | 98.05% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.36% | 92.50% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.33% | 97.29% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.12% | 95.56% |
CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.05% | 98.46% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.77% | 96.47% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.58% | 94.00% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.46% | 90.71% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.33% | 100.00% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.95% | 97.25% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.89% | 89.00% |
CHEMBL237 | P41145 | Kappa opioid receptor | 80.70% | 98.10% |
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 | 162914756 |
LOTUS | LTS0143649 |
wikiData | Q105226800 |