Helianthoside 3
Internal ID | 236557bb-1637-4425-884a-1644be5d6c02 |
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,5R,6S)-3,4-dihydroxy-6-methyl-5-[(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] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-hydroxy-10-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]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)OC2C(C(C(OC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CC(C7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)C)C)C)CO)OC1C(C(C(CO1)O)O)O)O)O)O)O |
SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[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(CC7)(C)C)C(=O)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)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)C)C)C)CO)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O |
InChI | InChI=1S/C65H106O31/c1-24-36(71)40(75)45(80)54(86-24)95-52-48(83)50(93-53-44(79)37(72)28(69)23-85-53)31(22-68)90-57(52)91-35-13-14-62(7)32(61(35,5)6)12-15-63(8)33(62)11-10-26-27-18-60(3,4)16-17-65(27,34(70)19-64(26,63)9)59(84)96-58-51(42(77)39(74)30(21-67)89-58)94-55-47(82)43(78)49(25(2)87-55)92-56-46(81)41(76)38(73)29(20-66)88-56/h10,24-25,27-58,66-83H,11-23H2,1-9H3/t24-,25-,27-,28+,29+,30+,31+,32-,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,44+,45+,46+,47+,48-,49-,50+,51+,52+,53-,54-,55-,56-,57-,58-,62-,63+,64+,65+/m0/s1 |
InChI Key | AYYLWNDUOGPVDY-XARGMJFBSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C65H106O31 |
Molecular Weight | 1383.50 g/mol |
Exact Mass | 1382.6718066 g/mol |
Topological Polar Surface Area (TPSA) | 492.00 Ų |
XlogP | -2.40 |
CHEMBL227302 |
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 | 98.34% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.67% | 96.09% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.05% | 97.36% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.05% | 86.33% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.72% | 97.09% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.72% | 96.61% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.05% | 89.00% |
CHEMBL2581 | P07339 | Cathepsin D | 87.44% | 98.95% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.21% | 100.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.11% | 94.45% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.96% | 95.56% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.41% | 97.25% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.20% | 94.00% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.87% | 86.92% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.53% | 96.77% |
CHEMBL5028 | O14672 | ADAM10 | 83.25% | 97.50% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.59% | 94.75% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.18% | 96.21% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.09% | 92.50% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.01% | 95.50% |
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.
Helianthus annuus |
PubChem | 44423117 |
LOTUS | LTS0192642 |
wikiData | Q104921520 |