2-[4-Hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | 2199ee58-0dbc-4311-8073-f449b6c47ccb |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 2-[4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C(C3)CCC5C4CCC6(C5CC7C6C(=C(O7)CCC(C)COC8C(C(C(C(O8)CO)O)O)O)C)C)C)CO)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C(C3)CCC5C4CCC6(C5CC7C6C(=C(O7)CCC(C)COC8C(C(C(C(O8)CO)O)O)O)C)C)C)CO)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)O |
| InChI | InChI=1S/C51H84O22/c1-20(19-65-46-40(61)38(59)35(56)30(16-52)69-46)6-9-28-21(2)33-29(68-28)15-27-25-8-7-23-14-24(10-12-50(23,4)26(25)11-13-51(27,33)5)67-49-45(73-47-41(62)37(58)34(55)22(3)66-47)43(64)44(32(18-54)71-49)72-48-42(63)39(60)36(57)31(17-53)70-48/h20,22-27,29-49,52-64H,6-19H2,1-5H3 |
| InChI Key | VASXPBMMRNFFNP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C51H84O22 |
| Molecular Weight | 1049.20 g/mol |
| Exact Mass | 1048.54542430 g/mol |
| Topological Polar Surface Area (TPSA) | 346.00 Ų |
| XlogP | -0.70 |
| There are no found synonyms. |
![2D Structure of 2-[4-Hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/86fdd8a0-85c3-11ee-bb6f-9307224a7e07.jpg "2D Structure of 2-[4-Hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-yl]oxy]oxan-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 | 97.26% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.50% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.95% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.47% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.80% | 95.93% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.27% | 98.10% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.12% | 100.00% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 88.31% | 91.65% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.89% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.64% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.63% | 92.86% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.51% | 96.61% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.17% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.09% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.66% | 96.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.31% | 94.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.75% | 96.38% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.62% | 91.71% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.57% | 93.18% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.52% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.45% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.82% | 96.47% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.76% | 98.05% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.55% | 97.36% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.28% | 97.29% |
| CHEMBL233 | P35372 | Mu opioid receptor | 84.27% | 97.93% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.89% | 95.58% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.80% | 86.33% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.58% | 89.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.06% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.35% | 94.45% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 82.09% | 97.64% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.84% | 98.46% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.24% | 96.90% |
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 | 73814013 |
| LOTUS | LTS0249477 |
| wikiData | Q105282964 |