(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethyl-6'-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | 55141a21-c572-404d-a142-771010974c5c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethyl-6'-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1OC1C(C(C(C(O1)CO)O)O)O |
| 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)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| InChI | InChI=1S/C51H84O23/c1-19-8-13-51(74-44(19)72-47-40(63)37(60)34(57)29(17-53)68-47)20(2)31-27(73-51)15-26-24-7-6-22-14-23(9-11-49(22,4)25(24)10-12-50(26,31)5)66-48-43(71-45-38(61)35(58)32(55)21(3)65-45)41(64)42(30(18-54)69-48)70-46-39(62)36(59)33(56)28(16-52)67-46/h19-48,52-64H,6-18H2,1-5H3/t19-,20-,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-/m0/s1 |
| InChI Key | BCIDGENRXVDEAP-UQRBTRBXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C51H84O23 |
| Molecular Weight | 1065.20 g/mol |
| Exact Mass | 1064.54033892 g/mol |
| Topological Polar Surface Area (TPSA) | 355.00 Ų |
| XlogP | -0.50 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethyl-6'-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/702ed990-8614-11ee-b161-ab3bdd45ec4a.jpg "2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethyl-6'-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-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 | 98.05% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.54% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.11% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.00% | 96.61% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.18% | 97.93% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.87% | 96.21% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.75% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.54% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.53% | 95.93% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.19% | 92.94% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.77% | 98.10% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.60% | 95.50% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 86.30% | 97.86% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.08% | 95.89% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.18% | 95.58% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.95% | 97.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.31% | 97.25% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.96% | 92.50% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 83.78% | 97.31% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.66% | 92.86% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.18% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.75% | 94.00% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.74% | 98.46% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.89% | 96.38% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.68% | 96.43% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.67% | 96.77% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.44% | 98.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.34% | 95.89% |
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.
| Tribulus terrestris |
| PubChem | 101088395 |
| LOTUS | LTS0127725 |
| wikiData | Q104923312 |