(1R,2S,4S,8R,9S,12S,13S,15R,16R,18S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-15-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3R,4S,5S,6R)-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 | 5e2eda30-9832-45ef-b351-9f3a0d5a97b5 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (1R,2S,4S,8R,9S,12S,13S,15R,16R,18S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-15-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3R,4S,5S,6R)-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(C(CC5(C4CC3=O)C)O)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)O)C)CCC(C)COC8C(C(C(C(O8)CO)O)O)O |
| SMILES (Isomeric) | CC1=C(O[C@@H]2[C@H]1[C@@]3([C@@H](C2)[C@@H]4CC[C@H]5C[C@H]([C@@H](C[C@@]5([C@H]4CC3=O)C)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O |
| InChI | InChI=1S/C45H72O20/c1-17(16-59-41-37(56)34(53)32(51)27(13-46)62-41)5-8-24-18(2)31-26(60-24)10-22-20-7-6-19-9-25(23(49)12-44(19,3)21(20)11-30(50)45(22,31)4)61-42-39(58)36(55)40(29(15-48)64-42)65-43-38(57)35(54)33(52)28(14-47)63-43/h17,19-23,25-29,31-43,46-49,51-58H,5-16H2,1-4H3/t17-,19+,20-,21+,22+,23-,25-,26+,27-,28-,29-,31+,32-,33-,34+,35+,36-,37-,38-,39-,40+,41-,42-,43+,44+,45-/m1/s1 |
| InChI Key | AWWVKHZKGAHTIQ-ROKVRMLOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H72O20 |
| Molecular Weight | 933.00 g/mol |
| Exact Mass | 932.46169468 g/mol |
| Topological Polar Surface Area (TPSA) | 324.00 Ų |
| XlogP | -2.30 |
| There are no found synonyms. |
![2D Structure of (1R,2S,4S,8R,9S,12S,13S,15R,16R,18S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-15-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3R,4S,5S,6R)-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/2023/11/5cee80c0-86be-11ee-aefe-2f6b44fc961c.jpg "2D Structure of (1R,2S,4S,8R,9S,12S,13S,15R,16R,18S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-15-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3R,4S,5S,6R)-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 | 96.26% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.61% | 96.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 94.20% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.28% | 97.09% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 90.73% | 92.98% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 89.69% | 93.18% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.68% | 96.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.11% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.98% | 97.79% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.54% | 96.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.15% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.04% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.09% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.54% | 94.75% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 83.76% | 96.37% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.42% | 94.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.21% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.98% | 90.71% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.95% | 97.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.67% | 92.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.49% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.14% | 95.89% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.08% | 95.83% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.06% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.04% | 86.33% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.46% | 97.29% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.19% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.13% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.66% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.44% | 94.73% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.21% | 94.66% |
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 | 162899513 |
| LOTUS | LTS0155276 |
| wikiData | Q104920343 |