(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Internal ID | 2fc90ccc-e635-4aca-a61e-3f3c5ec9e585 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)C)OC1 |
SMILES (Isomeric) | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)O)C)C)C)OC1 |
InChI | InChI=1S/C45H74O18/c1-19-7-12-45(56-18-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-40-37(55)35(53)38(29(17-48)60-40)61-42-39(34(52)32(50)28(16-47)59-42)62-41-36(54)33(51)31(49)27(15-46)58-41/h19-42,46-55H,5-18H2,1-4H3/t19-,20+,21+,22+,23-,24+,25+,26+,27-,28-,29-,30+,31+,32-,33+,34+,35-,36-,37-,38+,39-,40-,41+,42+,43+,44+,45-/m1/s1 |
InChI Key | JNTJNUDLVQQYGM-YSVUSBSASA-N |
Popularity | 0 references in papers |
Molecular Formula | C45H74O18 |
Molecular Weight | 903.10 g/mol |
Exact Mass | 902.48751551 g/mol |
Topological Polar Surface Area (TPSA) | 276.00 Ų |
XlogP | 1.20 |
There are no found synonyms. |
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 | 97.97% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.03% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.45% | 97.09% |
CHEMBL237 | P41145 | Kappa opioid receptor | 94.82% | 98.10% |
CHEMBL233 | P35372 | Mu opioid receptor | 94.06% | 97.93% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.07% | 96.61% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.69% | 100.00% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.47% | 97.25% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.93% | 89.05% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.91% | 95.50% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.32% | 92.86% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.18% | 94.45% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.75% | 92.50% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.74% | 96.21% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.92% | 95.58% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 87.35% | 97.86% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 86.30% | 95.93% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.32% | 100.00% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.29% | 92.94% |
CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 85.07% | 97.31% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.93% | 95.89% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.86% | 97.50% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.93% | 96.38% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.93% | 97.29% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.91% | 95.89% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.83% | 96.77% |
CHEMBL206 | P03372 | Estrogen receptor alpha | 82.76% | 97.64% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.70% | 89.00% |
CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.67% | 93.10% |
CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 80.66% | 96.67% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.47% | 100.00% |
CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 80.25% | 95.36% |
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 | 101993920 |
LOTUS | LTS0257486 |
wikiData | Q105132102 |