[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3S,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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
Internal ID | 0d973a8f-21c2-49ca-b07c-4804014ed5ed |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3S,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)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](CO[C@@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)COC9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O)O |
InChI | InChI=1S/C53H86O21/c1-23-32(56)36(60)40(64)44(69-23)73-42-33(57)26(55)21-67-46(42)72-31-12-13-50(6)29(49(31,4)5)11-14-52(8)30(50)10-9-24-25-19-48(2,3)15-17-53(25,18-16-51(24,52)7)47(66)74-45-41(65)38(62)35(59)28(71-45)22-68-43-39(63)37(61)34(58)27(20-54)70-43/h9,23,25-46,54-65H,10-22H2,1-8H3/t23-,25-,26+,27+,28+,29-,30+,31-,32-,33-,34+,35+,36-,37-,38-,39+,40+,41+,42-,43?,44-,45-,46+,50-,51+,52+,53-/m0/s1 |
InChI Key | NGKYAUZANWQMED-IUEUGOLKSA-N |
Popularity | 0 references in papers |
Molecular Formula | C53H86O21 |
Molecular Weight | 1059.20 g/mol |
Exact Mass | 1058.56615975 g/mol |
Topological Polar Surface Area (TPSA) | 334.00 Ų |
XlogP | 0.90 |
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 | 98.82% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.05% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.06% | 97.09% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 94.46% | 97.36% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.37% | 95.17% |
CHEMBL2581 | P07339 | Cathepsin D | 90.33% | 98.95% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 89.53% | 95.93% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.19% | 86.33% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.11% | 94.45% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.72% | 96.77% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.65% | 89.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.87% | 100.00% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.46% | 86.92% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.81% | 95.56% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.26% | 95.50% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.04% | 97.25% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.18% | 92.50% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.56% | 90.17% |
CHEMBL5028 | O14672 | ADAM10 | 81.46% | 97.50% |
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.
Eleutherococcus senticosus |
Plectranthus grandidentatus |
Plectranthus sanguineus |
PubChem | 163194151 |
LOTUS | LTS0175861 |
wikiData | Q105350394 |