16-[5-[4-[4,5-Dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-10-one
| Internal ID | da827536-4bfa-44b6-b62c-44df28b26984 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 16-[5-[4-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-10-one |
| SMILES (Canonical) | CC1=C(OC2C1C3(C(C2)C4CCC5CC(CCC5(C4CC3=O)C)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)CCC(C)COC1C(C(C(C(O1)CO)O)O)O |
| SMILES (Isomeric) | CC1=C(OC2C1C3(C(C2)C4CCC5CC(CCC5(C4CC3=O)C)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)CCC(C)COC1C(C(C(C(O1)CO)O)O)O |
| InChI | InChI=1S/C56H90O28/c1-20(18-74-50-43(70)40(67)37(64)30(14-57)78-50)5-8-28-21(2)35-29(77-28)12-26-24-7-6-22-11-23(9-10-55(22,3)25(24)13-34(62)56(26,35)4)76-51-45(72)42(69)47(33(17-60)81-51)82-53-46(73)48(39(66)32(16-59)80-53)83-54-49(36(63)27(61)19-75-54)84-52-44(71)41(68)38(65)31(15-58)79-52/h20,22-27,29-33,35-54,57-61,63-73H,5-19H2,1-4H3 |
| InChI Key | YFFBMQKDVIARDY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C56H90O28 |
| Molecular Weight | 1211.30 g/mol |
| Exact Mass | 1210.56186221 g/mol |
| Topological Polar Surface Area (TPSA) | 442.00 Ų |
| XlogP | -4.40 |
| There are no found synonyms. |
![2D Structure of 16-[5-[4-[4,5-Dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-10-one](https://plantaedb.com/storage/docs/compounds/2023/11/a22fa6e0-83ea-11ee-b5dc-adf43a942557.jpg "2D Structure of 16-[5-[4-[4,5-Dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-10-one")
| 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 | 95.79% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.14% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.89% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.52% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.42% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.17% | 94.75% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 90.59% | 93.18% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.64% | 90.71% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.82% | 97.79% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 87.69% | 92.98% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.04% | 97.29% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.92% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.30% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.28% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.88% | 96.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 85.81% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.59% | 96.47% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.57% | 92.88% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.25% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.06% | 86.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.67% | 91.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.60% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.19% | 98.95% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 83.57% | 96.37% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.72% | 98.10% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 82.43% | 95.92% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.41% | 96.38% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 81.94% | 96.33% |
| CHEMBL5028 | O14672 | ADAM10 | 81.78% | 97.50% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.70% | 97.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.65% | 96.21% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.54% | 90.08% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.39% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.23% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.15% | 99.23% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.73% | 80.33% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.71% | 95.83% |
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 | 162923657 |
| LOTUS | LTS0211534 |
| wikiData | Q105347559 |