[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-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 | 2a7549f6-d38d-466a-8c30-0e8a7d670625 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-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(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5O)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)(C)C)O)O)O)CO)O)O)O |
SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CCC(C[C@H]4C6=CC[C@@H]7[C@]8(CC[C@@H]([C@@]([C@@H]8CC[C@]7([C@@]6(C[C@H]5O)C)C)(C)CO)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)O)O)C)(C)C)O)O)O)CO)O)O)O |
InChI | InChI=1S/C59H96O27/c1-23-34(64)38(68)42(72)49(79-23)84-46-28(19-60)81-48(45(75)41(46)71)78-21-29-37(67)40(70)44(74)51(82-29)86-53(76)59-16-15-54(3,4)17-26(59)25-9-10-31-55(5)13-12-33(56(6,22-61)30(55)11-14-57(31,7)58(25,8)18-32(59)63)83-52-47(36(66)27(62)20-77-52)85-50-43(73)39(69)35(65)24(2)80-50/h9,23-24,26-52,60-75H,10-22H2,1-8H3/t23-,24-,26-,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-,55-,56-,57+,58+,59+/m0/s1 |
InChI Key | CWYUSFMWQKCWDK-AAVGEHTMSA-N |
Popularity | 0 references in papers |
Molecular Formula | C59H96O27 |
Molecular Weight | 1237.40 g/mol |
Exact Mass | 1236.61389778 g/mol |
Topological Polar Surface Area (TPSA) | 433.00 Ų |
XlogP | -2.60 |
There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-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 2D Structure of [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-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](https://plantaedb.com/storage/docs/compounds/2023/11/c18002f0-85f2-11ee-a92c-018398eac1e5.jpg)
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 | 97.77% | 91.11% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 94.87% | 97.36% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.35% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.32% | 97.25% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.19% | 97.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.68% | 86.33% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.04% | 89.00% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.57% | 94.75% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.46% | 94.45% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.03% | 94.00% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 87.20% | 95.93% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.79% | 86.92% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.19% | 100.00% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.45% | 96.61% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.97% | 95.56% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.87% | 95.50% |
CHEMBL5028 | O14672 | ADAM10 | 84.15% | 97.50% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.69% | 96.77% |
CHEMBL325 | Q13547 | Histone deacetylase 1 | 83.63% | 95.92% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.09% | 91.07% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.91% | 95.89% |
CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 81.55% | 91.65% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.47% | 94.33% |
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.
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Hedera helix |
PubChem | 163191872 |
LOTUS | LTS0216905 |
wikiData | Q104971683 |