[(2S,3R,4S,5R)-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-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-5-hydroxy-10-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4-[(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-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Internal ID | af0a07c7-3432-43e8-ae94-393015a8904e |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | [(2S,3R,4S,5R)-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-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-5-hydroxy-10-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4-[(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-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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(OC(C2OC3C(C(C(CO3)O)O)O)CO)OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CC(C8(C7CC(CC8)(C)C)C(=O)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)C)C)C)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](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)CO)O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(C[C@H]([C@@]8([C@H]7CC(CC8)(C)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)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]([C@H](O1)CO)O)O)O)O)O)O)C)C)C)O)O)O)O |
InChI | InChI=1S/C64H104O31/c1-24-36(71)40(75)44(79)53(86-24)93-50-47(82)56(89-31(20-66)49(50)92-52-43(78)37(72)28(68)21-84-52)90-35-12-13-60(5)32(61(35,6)23-67)11-14-62(7)33(60)10-9-26-27-17-59(3,4)15-16-64(27,34(70)18-63(26,62)8)58(83)95-57-51(38(73)29(69)22-85-57)94-54-46(81)42(77)48(25(2)87-54)91-55-45(80)41(76)39(74)30(19-65)88-55/h9,24-25,27-57,65-82H,10-23H2,1-8H3/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-,60-,61+,62+,63+,64+/m0/s1 |
InChI Key | FQTQZRLQNYGWHP-VMRVPQLBSA-N |
Popularity | 0 references in papers |
Molecular Formula | C64H104O31 |
Molecular Weight | 1369.50 g/mol |
Exact Mass | 1368.6561565 g/mol |
Topological Polar Surface Area (TPSA) | 492.00 Ų |
XlogP | -3.50 |
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 | 97.86% | 91.11% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 94.94% | 97.36% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.76% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.57% | 97.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.92% | 86.33% |
CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 89.75% | 91.65% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.90% | 89.00% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.26% | 94.75% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.95% | 94.45% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.71% | 100.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.49% | 94.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.96% | 95.56% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.56% | 96.77% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.92% | 97.25% |
CHEMBL5028 | O14672 | ADAM10 | 83.10% | 97.50% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.08% | 86.92% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.72% | 95.50% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.18% | 91.07% |
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 | 162979170 |
LOTUS | LTS0269987 |
wikiData | Q104999876 |