(2R,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2S,4S,8S,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-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 2bfd05f2-15e0-4cba-b84a-bce078286a30 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2S,4S,8S,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-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1=C(OC2C1C3(CCC4C(C3C2)CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)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(CC[C@H]4[C@H]([C@@H]3C2)CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5)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)O)C)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/C45H74O19/c1-18(17-58-41-37(55)34(52)32(50)28(14-46)61-41)5-8-25-19(2)31-27(59-25)12-23-21-7-6-20-11-26(24(49)13-45(20,4)22(21)9-10-44(23,31)3)60-42-39(57)36(54)40(30(16-48)63-42)64-43-38(56)35(53)33(51)29(15-47)62-43/h18,20-24,26-43,46-57H,5-17H2,1-4H3/t18-,20-,21+,22-,23-,24+,26+,27-,28+,29+,30+,31-,32+,33+,34-,35-,36+,37+,38+,39+,40-,41+,42+,43-,44-,45-/m0/s1 |
| InChI Key | BFJMVVWIMMDZRY-SKOLYABNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H74O19 |
| Molecular Weight | 919.10 g/mol |
| Exact Mass | 918.48243013 g/mol |
| Topological Polar Surface Area (TPSA) | 307.00 Ų |
| XlogP | -0.60 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2S,4S,8S,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-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/0dcbd930-83f3-11ee-81a8-bd5baeb4c33b.jpg "2D Structure of (2R,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2S,4S,8S,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-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]-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 | 97.70% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.31% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.85% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.75% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.94% | 96.61% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.77% | 96.38% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.35% | 95.93% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.13% | 96.21% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.09% | 97.79% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 90.59% | 93.18% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.49% | 92.86% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.15% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.97% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.28% | 95.89% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 87.48% | 94.45% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.18% | 98.10% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.05% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.77% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.46% | 96.47% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.35% | 97.29% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 84.94% | 96.37% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 84.86% | 83.57% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.74% | 97.47% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 83.88% | 92.68% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 83.56% | 91.65% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.41% | 98.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.22% | 95.50% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.21% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.97% | 93.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.27% | 95.17% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.15% | 95.83% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.00% | 95.58% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.64% | 94.75% |
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 | 162880235 |
| LOTUS | LTS0152256 |
| wikiData | Q104934255 |