[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bR)-8,10,11-trihydroxy-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 | ea281fa8-2eb9-4be1-90de-2e2a0112b967 |
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-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bR)-8,10,11-trihydroxy-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(CC(C(C(C8C(CC7(C6(CC5)C)C)O)(C)CO)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@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(C[C@H]([C@@H]8[C@@]7(C[C@H]([C@@H]([C@@]8(C)CO)O)O)C)O)C)[C@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O |
InChI | InChI=1S/C48H78O20/c1-20-28(53)30(55)33(58)40(64-20)67-36-25(17-49)65-39(35(60)32(36)57)63-18-26-29(54)31(56)34(59)41(66-26)68-42(62)48-12-10-43(2,3)14-22(48)21-8-9-27-44(4)15-24(52)38(61)45(5,19-50)37(44)23(51)16-47(27,7)46(21,6)11-13-48/h8,20,22-41,49-61H,9-19H2,1-7H3/t20-,22+,23+,24+,25+,26+,27+,28-,29+,30+,31-,32+,33+,34+,35+,36+,37+,38-,39+,40+,41-,44+,45-,46+,47+,48-/m0/s1 |
InChI Key | NNWMHSNRRWMMBI-PPBUBZDHSA-N |
Popularity | 0 references in papers |
Molecular Formula | C48H78O20 |
Molecular Weight | 975.10 g/mol |
Exact Mass | 974.50864487 g/mol |
Topological Polar Surface Area (TPSA) | 335.00 Ų |
XlogP | -1.10 |
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 | 99.42% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.27% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.70% | 97.09% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.09% | 96.61% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.69% | 97.36% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.67% | 86.33% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.31% | 94.45% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.56% | 96.77% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.42% | 97.25% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.29% | 86.92% |
CHEMBL2581 | P07339 | Cathepsin D | 88.16% | 98.95% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.92% | 89.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.56% | 95.56% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 85.99% | 95.93% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.69% | 95.50% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.78% | 100.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 81.51% | 94.73% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.20% | 96.90% |
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.
Centella asiatica |
PubChem | 163194135 |
LOTUS | LTS0088497 |
wikiData | Q105182350 |