Avicin G
Internal ID | c36bb450-f6dd-4f37-a711-d566e8f34e42 |
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,8aR,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-2,6-dimethylocta-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)C)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)/C)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/C98H155NO45/c1-17-93(12,126)27-19-21-40(3)80(123)138-75-42(5)131-87(73(121)69(75)117)144-94(13,18-2)28-20-22-45(34-100)81(124)136-57-33-98(90(125)143-89-79(68(116)62(110)50(36-102)134-89)142-86-74(122)77(140-85-72(120)66(114)61(109)49(35-101)132-85)76(43(6)130-86)139-84-71(119)63(111)51(37-103)133-84)47(31-91(57,8)9)46-23-24-54-95(14)29-26-56(92(10,11)53(95)25-30-96(54,15)97(46,16)32-55(98)106)137-82-58(99-44(7)104)65(113)64(112)52(135-82)39-128-88-78(67(115)59(107)41(4)129-88)141-83-70(118)60(108)48(105)38-127-83/h17-18,21-23,41-43,47-79,82-89,100-103,105-122,126H,1-2,19-20,24-39H2,3-16H3,(H,99,104)/b40-21+,45-22+/t41-,42-,43+,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 | AAGNHEFESXZZGI-BEFIZLBESA-N |
Popularity | 1 reference in papers |
Molecular Formula | C98H155NO45 |
Molecular Weight | 2067.30 g/mol |
Exact Mass | 2066.9904667 g/mol |
Topological Polar Surface Area (TPSA) | 712.00 Ų |
XlogP | -2.60 |
CHEMBL507497 |
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 | 99.73% | 91.11% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 97.15% | 97.36% |
CHEMBL3401 | O75469 | Pregnane X receptor | 94.14% | 94.73% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.76% | 97.09% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.56% | 96.09% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 91.99% | 96.90% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 91.77% | 95.93% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.67% | 97.25% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.39% | 89.00% |
CHEMBL5028 | O14672 | ADAM10 | 91.24% | 97.50% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.70% | 96.61% |
CHEMBL2581 | P07339 | Cathepsin D | 89.63% | 98.95% |
CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.39% | 85.31% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.76% | 100.00% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.63% | 94.75% |
CHEMBL1871 | P10275 | Androgen Receptor | 87.74% | 96.43% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.67% | 86.33% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.03% | 95.50% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.81% | 99.17% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.06% | 95.56% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.95% | 97.21% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.59% | 94.33% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.10% | 91.24% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.00% | 95.89% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.81% | 92.50% |
CHEMBL325 | Q13547 | Histone deacetylase 1 | 82.90% | 95.92% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.69% | 91.07% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.34% | 95.38% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.64% | 93.56% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.54% | 89.34% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.48% | 96.95% |
CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.27% | 89.67% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.22% | 92.94% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.08% | 96.21% |
CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.15% | 95.71% |
CHEMBL4530 | P00488 | Coagulation factor XIII | 80.12% | 96.00% |
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 | 44566778 |
LOTUS | LTS0071823 |
wikiData | Q104907923 |