[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[[(2R,3R,4S,5R,6S)-4,5,6-trihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-3-[(2E,6S)-2-(hydroxymethyl)-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Internal ID | 93765d69-da74-46a0-ac25-0133ea563fa0 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[[(2R,3R,4S,5R,6S)-4,5,6-trihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-3-[(2E,6S)-2-(hydroxymethyl)-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
SMILES (Canonical) | CC1C(C(C(C(O1)OC(C)(CCC=C(CO)C(=O)OC2CC3(C(CC2(C)C)C4=CCC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)O)O)O)OC9C(C(C(CO9)O)O)O)O)O)NC(=O)C)C)C(=O)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(O1)CO)O)O)OC1CC(C(C(C1O)O)O)CO)O)C=C)O)O)O |
SMILES (Isomeric) | C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@](C)(CC/C=C(\CO)/C(=O)O[C@@H]2C[C@@]3([C@@H](C[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)NC(=O)C)C)C)[C@@H]3CC2(C)C)C)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@@H]1C[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O)C=C)O)O)O |
InChI | InChI=1S/C88H141NO43/c1-13-84(9,132-78-66(112)59(105)51(97)33(2)119-78)20-14-15-36(27-90)72(114)125-49-26-88(81(116)131-80-71(61(107)55(101)42(29-92)123-80)129-77-67(113)69(121-41-23-37(28-91)52(98)60(106)54(41)100)68(34(3)120-77)127-76-65(111)56(102)43(30-93)122-76)39(24-82(49,5)6)38-16-17-46-85(10)21-19-48(83(7,8)45(85)18-22-86(46,11)87(38,12)25-47(88)96)126-74-50(89-35(4)94)58(104)57(103)44(124-74)32-118-79-70(62(108)63(109)73(115)130-79)128-75-64(110)53(99)40(95)31-117-75/h13,15-16,33-34,37,39-71,73-80,90-93,95-113,115H,1,14,17-32H2,2-12H3,(H,89,94)/b36-15+/t33-,34+,37-,39+,40-,41-,42-,43+,44-,45+,46-,47-,48+,49-,50-,51-,52-,53+,54+,55-,56+,57-,58-,59+,60+,61+,62+,63-,64-,65-,66-,67-,68+,69+,70-,71-,73+,74+,75+,76+,77+,78+,79-,80+,84-,85+,86-,87-,88-/m1/s1 |
InChI Key | XPGLFHXTYHTSBD-YZNLLPDLSA-N |
Popularity | 0 references in papers |
Molecular Formula | C88H141NO43 |
Molecular Weight | 1901.00 g/mol |
Exact Mass | 1899.8877321 g/mol |
Topological Polar Surface Area (TPSA) | 696.00 Ų |
XlogP | -5.20 |
There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[[(2R,3R,4S,5R,6S)-4,5,6-trihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-3-[(2E,6S)-2-(hydroxymethyl)-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 2D Structure of [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[[(2R,3R,4S,5R,6S)-4,5,6-trihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-3-[(2E,6S)-2-(hydroxymethyl)-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/f5c312f0-8489-11ee-97d1-09b377b174fd.jpg)
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 | 99.79% | 91.11% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 96.76% | 95.93% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.01% | 97.09% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 94.76% | 97.36% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.57% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.06% | 97.25% |
CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 92.82% | 85.31% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.53% | 89.00% |
CHEMBL5028 | O14672 | ADAM10 | 91.47% | 97.50% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.08% | 100.00% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.02% | 94.75% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 90.17% | 96.90% |
CHEMBL2581 | P07339 | Cathepsin D | 89.47% | 98.95% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.34% | 95.50% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.82% | 96.61% |
CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.98% | 95.71% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.35% | 94.45% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.01% | 99.17% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.71% | 91.03% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.54% | 86.33% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 86.01% | 95.83% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.47% | 95.38% |
CHEMBL3401 | O75469 | Pregnane X receptor | 85.12% | 94.73% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.69% | 95.56% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.44% | 95.71% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.34% | 94.33% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.31% | 95.89% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.28% | 97.21% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.59% | 91.24% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.53% | 89.34% |
CHEMBL5957 | P21589 | 5'-nucleotidase | 83.09% | 97.78% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.18% | 92.50% |
CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 82.11% | 98.57% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.70% | 96.95% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.95% | 97.14% |
CHEMBL325 | Q13547 | Histone deacetylase 1 | 80.87% | 95.92% |
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.
Archidendron lucidum |
PubChem | 163106599 |
LOTUS | LTS0127670 |
wikiData | Q105338322 |