(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Internal ID | 7e530fb7-e38d-4493-ac72-2d855d8e745d |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)OC2C(C(C(C(O2)C)O)O)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)OC1 |
SMILES (Isomeric) | C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)OC1 |
InChI | InChI=1S/C57H94O27/c1-21-8-13-57(73-20-21)22(2)34-29(84-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)75-51-44(71)40(67)47(33(19-61)78-51)81-54-49(83-52-43(70)39(66)36(63)30(16-58)76-52)48(37(64)31(17-59)77-54)82-53-45(72)41(68)46(32(18-60)79-53)80-50-42(69)38(65)35(62)23(3)74-50/h21-54,58-72H,6-20H2,1-5H3/t21-,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+,52-,53-,54-,55-,56-,57+/m0/s1 |
InChI Key | KDCJQGJICKTTAC-WFOZKSPSSA-N |
Popularity | 0 references in papers |
Molecular Formula | C57H94O27 |
Molecular Weight | 1211.30 g/mol |
Exact Mass | 1210.59824772 g/mol |
Topological Polar Surface Area (TPSA) | 414.00 Ų |
XlogP | -2.10 |
There are no found synonyms. |
![2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol 2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/8f1bcc80-850e-11ee-9c83-e776da324ec8.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 | 98.03% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.92% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.52% | 97.09% |
CHEMBL237 | P41145 | Kappa opioid receptor | 95.13% | 98.10% |
CHEMBL233 | P35372 | Mu opioid receptor | 92.43% | 97.93% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.05% | 96.61% |
CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 91.84% | 97.31% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.61% | 100.00% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.24% | 95.50% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.94% | 92.86% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.18% | 89.05% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 89.15% | 97.86% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 88.00% | 95.93% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.83% | 94.45% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.31% | 92.50% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.75% | 96.21% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.08% | 95.89% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.79% | 89.00% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.68% | 92.94% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.93% | 97.50% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.90% | 100.00% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.88% | 95.58% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.61% | 96.77% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.18% | 95.89% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.05% | 91.24% |
CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.98% | 93.10% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.91% | 97.25% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.98% | 97.29% |
CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 82.72% | 96.67% |
CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 82.33% | 98.99% |
CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 81.30% | 95.36% |
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 aloifolia |
PubChem | 162979921 |
LOTUS | LTS0163061 |
wikiData | Q105139080 |