Gitonin
Internal ID | a70bf25a-a140-4ff9-979b-f497854df702 |
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,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-15-hydroxy-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-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)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(C[C@H]([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[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)C)C)C)OC1 |
InChI | InChI=1S/C50H82O23/c1-19-7-10-50(65-17-19)20(2)32-28(73-50)12-24-22-6-5-21-11-27(25(54)13-49(21,4)23(22)8-9-48(24,32)3)66-45-40(63)37(60)41(31(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)29(14-51)67-46)42(35(58)30(15-52)68-47)71-44-38(61)33(56)26(55)18-64-44/h19-47,51-63H,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-,46+,47+,48+,49+,50-/m1/s1 |
InChI Key | AULWDENWMBJIIQ-KFRXWHRXSA-N |
Popularity | 2 references in papers |
Molecular Formula | C50H82O23 |
Molecular Weight | 1051.20 g/mol |
Exact Mass | 1050.52468886 g/mol |
Topological Polar Surface Area (TPSA) | 355.00 Ų |
XlogP | -1.30 |
39937-47-8 |
C08900 |
CHEBI:5364 |
Q27106733 |
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 | 98.45% | 96.09% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 97.23% | 96.61% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.11% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.15% | 97.09% |
CHEMBL204 | P00734 | Thrombin | 94.14% | 96.01% |
CHEMBL233 | P35372 | Mu opioid receptor | 94.02% | 97.93% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 93.16% | 95.93% |
CHEMBL237 | P41145 | Kappa opioid receptor | 93.06% | 98.10% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 92.92% | 95.50% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.05% | 100.00% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 90.78% | 97.86% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.92% | 96.21% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.80% | 96.77% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.54% | 92.86% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.15% | 95.58% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.97% | 92.50% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.85% | 95.38% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.55% | 97.25% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.20% | 94.45% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.77% | 97.28% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.20% | 100.00% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.11% | 97.29% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.68% | 95.89% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.57% | 95.89% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.41% | 89.05% |
CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 82.68% | 96.67% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.28% | 86.92% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.79% | 95.83% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.46% | 96.38% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.41% | 92.94% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.04% | 100.00% |
CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 80.91% | 100.00% |
CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 80.81% | 99.17% |
CHEMBL4302 | P08183 | P-glycoprotein 1 | 80.49% | 92.98% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.09% | 93.04% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.02% | 91.24% |
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.
Dichelostemma multiflorum |
Digitalis purpurea |
Tribulus parvispinus |
Tribulus terrestris |
PubChem | 441888 |
LOTUS | LTS0117507 |
wikiData | Q27106733 |