(1R,2S,4S,8R,9S,12S,13S,16S,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-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 | d06de46c-4b98-46a6-bcb0-c0a89e17f240 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (1R,2S,4S,8R,9S,12S,13S,16S,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-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(CCC5(C4CC3=O)C)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](CC[C@@]5([C@H]4CC3=O)C)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/C45H72O19/c1-18(17-58-41-37(55)34(52)32(50)27(14-46)61-41)5-8-25-19(2)31-26(60-25)12-24-22-7-6-20-11-21(9-10-44(20,3)23(22)13-30(49)45(24,31)4)59-42-39(57)36(54)40(29(16-48)63-42)64-43-38(56)35(53)33(51)28(15-47)62-43/h18,20-24,26-29,31-43,46-48,50-57H,5-17H2,1-4H3/t18-,20+,21+,22-,23+,24+,26+,27-,28-,29-,31+,32-,33-,34+,35+,36-,37-,38-,39-,40+,41-,42-,43+,44+,45-/m1/s1 |
| InChI Key | NCKIAKFOKAYVOE-CXQPAVQZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H72O19 |
| Molecular Weight | 917.00 g/mol |
| Exact Mass | 916.46678006 g/mol |
| Topological Polar Surface Area (TPSA) | 304.00 Ų |
| XlogP | -1.30 |
| There are no found synonyms. |
![2D Structure of (1R,2S,4S,8R,9S,12S,13S,16S,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-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/2023/11/4b9f5dd0-862d-11ee-a615-2d6597ffa446.jpg "2D Structure of (1R,2S,4S,8R,9S,12S,13S,16S,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-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 | 94.80% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.77% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.20% | 97.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 92.48% | 94.45% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.04% | 94.45% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 90.51% | 93.18% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 89.51% | 92.98% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.22% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.84% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.59% | 94.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.71% | 96.47% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.68% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.14% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.04% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.39% | 90.71% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.86% | 96.21% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.78% | 98.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.55% | 95.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.81% | 97.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.66% | 96.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.74% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.81% | 89.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.11% | 96.37% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.09% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.01% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.80% | 98.95% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 80.52% | 96.33% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.30% | 91.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.22% | 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 | 162901874 |
| LOTUS | LTS0064481 |
| wikiData | Q105177240 |