2-[2-[4,5-Dihydroxy-2-(hydroxymethyl)-6-(15-hydroxy-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-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 2245738f-387b-4760-9df5-bd020cf6ea4d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(15-hydroxy-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-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)OC9C(C(C(CO9)O)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)C)C)OC1 |
| SMILES (Isomeric) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)OC9C(C(C(CO9)O)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)C)C)OC1 |
| InChI | InChI=1S/C50H82O23/c1-19-7-10-50(65-17-19)20(2)32-28(73-50)12-24-22-6-5-21-11-27(25(54)13-49(21,4)23(22)8-9-48(24,32)3)66-45-39(62)36(59)41(30(15-52)68-45)71-47-43(72-46-38(61)35(58)34(57)29(14-51)67-46)40(63)42(31(16-53)69-47)70-44-37(60)33(56)26(55)18-64-44/h19-47,51-63H,5-18H2,1-4H3 |
| InChI Key | DVVXPGPLSDJWAW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C50H82O23 |
| Molecular Weight | 1051.20 g/mol |
| Exact Mass | 1050.52468886 g/mol |
| Topological Polar Surface Area (TPSA) | 355.00 Ų |
| XlogP | -1.90 |
| There are no found synonyms. |
![2D Structure of 2-[2-[4,5-Dihydroxy-2-(hydroxymethyl)-6-(15-hydroxy-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-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/f4ace3b0-864a-11ee-ba7d-51c17d143307.jpg "2D Structure of 2-[2-[4,5-Dihydroxy-2-(hydroxymethyl)-6-(15-hydroxy-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-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-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 | 98.48% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 97.36% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.28% | 91.11% |
| CHEMBL233 | P35372 | Mu opioid receptor | 95.00% | 97.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.94% | 97.09% |
| CHEMBL204 | P00734 | Thrombin | 94.63% | 96.01% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.90% | 95.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 92.89% | 95.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 92.42% | 98.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.05% | 100.00% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 91.37% | 97.86% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 90.67% | 95.58% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.97% | 96.21% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.85% | 97.25% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.84% | 92.86% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.32% | 92.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.07% | 89.05% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.58% | 96.77% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.91% | 97.28% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.54% | 95.38% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.61% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.28% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.75% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.12% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.57% | 95.89% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.48% | 86.92% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.17% | 92.94% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.67% | 97.29% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.79% | 95.83% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 81.42% | 96.67% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.04% | 100.00% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 80.91% | 100.00% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 80.77% | 99.17% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.68% | 97.50% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 80.54% | 95.36% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.10% | 96.43% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 80.07% | 97.31% |
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 | 163058928 |
| LOTUS | LTS0181316 |
| wikiData | Q104990379 |