methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,9R,11R,12aS,14aR,14bR)-9-hydroxy-11-methoxycarbonyl-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,5S,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 | 3eb9a286-70ef-45a2-b1a3-3861bccce402 |
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,9R,11R,12aS,14aR,14bR)-9-hydroxy-11-methoxycarbonyl-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,5S,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(CC8O)(C)C(=O)OC)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[C@H]8O)(C)C(=O)OC)C)C)C)C)C(=O)OC)O)O)CO)O)O)O)O)O |
InChI | InChI=1S/C50H80O19/c1-22-30(53)32(55)36(59)41(64-22)68-38-33(56)31(54)25(21-51)65-42(38)69-39-35(58)34(57)37(40(60)62-9)67-43(39)66-29-14-15-48(6)26(45(29,2)3)13-16-50(8)27(48)12-11-23-24-19-46(4,44(61)63-10)20-28(52)47(24,5)17-18-49(23,50)7/h11,22,24-39,41-43,51-59H,12-21H2,1-10H3/t22-,24-,25+,26-,27+,28+,29-,30-,31+,32+,33-,34-,35-,36+,37-,38+,39+,41-,42-,43+,46+,47+,48-,49+,50+/m0/s1 |
InChI Key | IKVCXYUSGMDRID-JLARGKDNSA-N |
Popularity | 0 references in papers |
Molecular Formula | C50H80O19 |
Molecular Weight | 985.20 g/mol |
Exact Mass | 984.52938032 g/mol |
Topological Polar Surface Area (TPSA) | 290.00 Ų |
XlogP | 2.80 |
There are no found synonyms. |
![2D Structure of methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,9R,11R,12aS,14aR,14bR)-9-hydroxy-11-methoxycarbonyl-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,5S,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,9R,11R,12aS,14aR,14bR)-9-hydroxy-11-methoxycarbonyl-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,5S,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/2023/11/9f7e2190-8507-11ee-b81c-ff03ac2b9f31.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 | 98.25% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.09% | 96.09% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 92.08% | 97.36% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.39% | 97.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.08% | 95.56% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.65% | 96.21% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.26% | 99.17% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.18% | 100.00% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.91% | 94.33% |
CHEMBL2581 | P07339 | Cathepsin D | 84.81% | 98.95% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.69% | 86.33% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.63% | 94.45% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.50% | 95.50% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.91% | 95.89% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.80% | 95.89% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.58% | 92.50% |
CHEMBL5028 | O14672 | ADAM10 | 81.14% | 97.50% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.14% | 89.00% |
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.
Robinia pseudoacacia |
PubChem | 162911850 |
LOTUS | LTS0142623 |
wikiData | Q105114962 |