[(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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aS,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-3-[(2E,6R)-6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2E,6R)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-5-hydroxy-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 | 569aa9ee-df31-4788-8993-8e70f36c4848 |
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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aS,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-3-[(2E,6R)-6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2E,6R)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-5-hydroxy-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)OCC2C(C(C(C(O2)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CC(C7(C6CC(C(C7)OC(=O)C(=CCCC(C)(C=C)OC8C(C(C(C(O8)C)OC(=O)C(=CCCC(C)(C=C)O)CO)O)O)CO)(C)C)C(=O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)C)C)NC(=O)C)O)O)OC1C(C(C(CO1)O)O)O)O)O |
SMILES (Isomeric) | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3CC[C@]4([C@@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(C[C@H]([C@@]7([C@H]6CC([C@H](C7)OC(=O)/C(=C/CC[C@](C)(C=C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C)OC(=O)/C(=C/CC[C@](C)(C=C)O)/CO)O)O)/CO)(C)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)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]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C)C)C)NC(=O)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O |
InChI | InChI=1S/C98H155NO46/c1-16-93(11,127)26-18-20-45(34-101)81(125)139-75-41(4)132-87(73(122)69(75)118)145-94(12,17-2)27-19-21-44(33-100)80(124)137-57-32-98(90(126)144-89-79(68(117)62(111)50(36-103)135-89)143-86-74(123)77(141-85-72(121)66(115)61(110)49(35-102)133-85)76(42(5)131-86)140-84-71(120)63(112)51(37-104)134-84)47(30-91(57,7)8)46-22-23-54-95(13)28-25-56(92(9,10)53(95)24-29-96(54,14)97(46,15)31-55(98)107)138-82-58(99-43(6)105)65(114)64(113)52(136-82)39-129-88-78(67(116)59(108)40(3)130-88)142-83-70(119)60(109)48(106)38-128-83/h16-17,20-22,40-42,47-79,82-89,100-104,106-123,127H,1-2,18-19,23-39H2,3-15H3,(H,99,105)/b44-21+,45-20+/t40-,41-,42+,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-,72-,73-,74-,75-,76+,77+,78-,79-,82+,83+,84+,85+,86+,87+,88-,89+,93+,94+,95+,96-,97-,98-/m1/s1 |
InChI Key | HKEDBKXRDHFCFB-SWRLLLAISA-N |
Popularity | 0 references in papers |
Molecular Formula | C98H155NO46 |
Molecular Weight | 2083.30 g/mol |
Exact Mass | 2082.9853813 g/mol |
Topological Polar Surface Area (TPSA) | 732.00 Ų |
XlogP | -3.90 |
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.66% | 91.11% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 96.87% | 97.36% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 94.01% | 95.93% |
CHEMBL3401 | O75469 | Pregnane X receptor | 93.94% | 94.73% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.42% | 97.09% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.16% | 96.09% |
CHEMBL5028 | O14672 | ADAM10 | 92.14% | 97.50% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 91.99% | 96.90% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.90% | 97.25% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.20% | 89.00% |
CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 90.99% | 85.31% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.28% | 96.61% |
CHEMBL2581 | P07339 | Cathepsin D | 89.19% | 98.95% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.76% | 100.00% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.99% | 94.75% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.76% | 86.33% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.66% | 99.17% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.52% | 95.50% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.10% | 94.33% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.51% | 97.21% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.01% | 96.21% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.51% | 95.56% |
CHEMBL1871 | P10275 | Androgen Receptor | 84.14% | 96.43% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.81% | 92.50% |
CHEMBL325 | Q13547 | Histone deacetylase 1 | 82.72% | 95.92% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.62% | 95.89% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.35% | 96.95% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.98% | 95.38% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.72% | 91.24% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.67% | 89.34% |
CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.57% | 89.67% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.17% | 93.56% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.87% | 91.07% |
CHEMBL4530 | P00488 | Coagulation factor XIII | 80.16% | 96.00% |
CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.04% | 95.71% |
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.
Acacia victoriae |
PubChem | 162822911 |
LOTUS | LTS0075011 |
wikiData | Q105029613 |