methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,9S,10R,11R,12aS,14aR,14bR)-9,10-dihydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-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 | cb0947f3-81ff-46fc-bcfb-e1cb9d7da47c |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,9S,10R,11R,12aS,14aR,14bR)-9,10-dihydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-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)C)CCC6(C5CC=C7C6(CCC8(C7CC(C(C8O)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](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7C[C@]([C@H]([C@H]8O)O)(C)CO)C)C)C)C)C(=O)OC)O)O)CO)O)O)O)O)O |
InChI | InChI=1S/C49H80O19/c1-21-28(52)30(54)34(58)41(63-21)67-36-31(55)29(53)24(19-50)64-42(36)68-37-33(57)32(56)35(40(61)62-9)66-43(37)65-27-13-14-47(6)25(44(27,2)3)12-15-49(8)26(47)11-10-22-23-18-45(4,20-51)38(59)39(60)46(23,5)16-17-48(22,49)7/h10,21,23-39,41-43,50-60H,11-20H2,1-9H3/t21-,23-,24+,25-,26+,27-,28-,29-,30+,31-,32-,33-,34+,35-,36+,37+,38-,39+,41-,42-,43+,45+,46+,47-,48+,49+/m0/s1 |
InChI Key | IYQDVIZPUSAIDN-SHKPGOIJSA-N |
Popularity | 0 references in papers |
Molecular Formula | C49H80O19 |
Molecular Weight | 973.10 g/mol |
Exact Mass | 972.52938032 g/mol |
Topological Polar Surface Area (TPSA) | 304.00 Ų |
XlogP | 2.10 |
There are no found synonyms. |
![2D Structure of methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,9S,10R,11R,12aS,14aR,14bR)-9,10-dihydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-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,4aR,6aR,6bS,8aR,9S,10R,11R,12aS,14aR,14bR)-9,10-dihydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-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/2023/11/7ceacf30-8627-11ee-9e6e-d9c8fcac92d3.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 | 98.61% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.74% | 96.09% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 94.85% | 97.36% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.85% | 97.09% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.77% | 90.17% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.60% | 99.17% |
CHEMBL2581 | P07339 | Cathepsin D | 85.36% | 98.95% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.21% | 94.33% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.18% | 95.89% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.07% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.53% | 95.56% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.57% | 95.50% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.45% | 94.45% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.40% | 100.00% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.45% | 96.61% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.31% | 94.00% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.12% | 96.77% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.82% | 89.00% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.71% | 96.21% |
CHEMBL5028 | O14672 | ADAM10 | 80.48% | 97.50% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.41% | 92.62% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.18% | 92.50% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.06% | 95.89% |
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 | 162983733 |
LOTUS | LTS0121703 |
wikiData | Q105122876 |