methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,11S,12aS,14aR,14bR)-9-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-10-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate
Internal ID | 2cb3f450-bc70-40e1-be92-3ab933af360f |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,11S,12aS,14aR,14bR)-9-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-10-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(C(C8O)OC9C(C(C(C(O9)C)O)O)O)(C)CO)C)C)C)C)C(=O)OC)O)O)CO)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]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7C[C@@]([C@H]([C@H]8O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)(C)CO)C)C)C)C)C(=O)OC)O)O)CO)O)O)O)O)O |
InChI | InChI=1S/C55H90O24/c1-22-30(59)33(62)38(67)46(72-22)77-41-35(64)32(61)26(19-56)74-48(41)78-42-37(66)36(65)40(45(70)71-9)76-49(42)75-29-13-14-52(5)27(53(29,6)21-58)12-15-55(8)28(52)11-10-24-25-18-50(3,20-57)44(43(69)51(25,4)16-17-54(24,55)7)79-47-39(68)34(63)31(60)23(2)73-47/h10,22-23,25-44,46-49,56-69H,11-21H2,1-9H3/t22-,23-,25-,26+,27+,28+,29-,30-,31-,32-,33+,34+,35-,36-,37-,38+,39+,40-,41+,42+,43+,44-,46-,47-,48-,49+,50-,51+,52-,53+,54+,55+/m0/s1 |
InChI Key | UZKMMIRKROZNMK-VCFAFJQJSA-N |
Popularity | 0 references in papers |
Molecular Formula | C55H90O24 |
Molecular Weight | 1135.30 g/mol |
Exact Mass | 1134.58220373 g/mol |
Topological Polar Surface Area (TPSA) | 383.00 Ų |
XlogP | -0.80 |
There are no found synonyms. |
![2D Structure of methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,11S,12aS,14aR,14bR)-9-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-10-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate 2D Structure of methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,11S,12aS,14aR,14bR)-9-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-10-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/f79208c0-82ea-11ee-b97c-bfa7201af2e2.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 | 98.39% | 91.11% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 97.98% | 97.36% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.73% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.33% | 97.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.76% | 94.45% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.74% | 95.89% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.55% | 91.07% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.48% | 94.33% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.57% | 95.50% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.53% | 94.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.53% | 95.56% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.19% | 99.17% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.17% | 90.17% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.96% | 86.33% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.62% | 100.00% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.53% | 96.21% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.43% | 96.77% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.76% | 96.61% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.42% | 97.25% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.86% | 93.00% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.01% | 92.62% |
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.
Sophora tonkinensis |
PubChem | 101635387 |
LOTUS | LTS0087116 |
wikiData | Q105282248 |