Madhucoside A
| Internal ID | 9628e54b-bc23-4a3c-81d5-aff3954233ba |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [(2S,3R,4S,5S)-3-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4S,5R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11S,12aR,14bR)-9-[[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-8,10,11-trihydroxy-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C68H110O35/c1-26-36(76)40(80)43(83)53(95-26)98-44-33(75)20-91-56(48(44)102-59-52(86)68(89,22-71)25-94-59)99-47-41(81)37(77)27(2)96-57(47)100-45-38(78)32(74)19-90-54(45)103-60(87)66-13-11-61(3,4)15-29(66)28-9-10-35-62(5)16-31(73)50(84)63(6,49(62)30(72)17-65(35,8)64(28,7)12-14-66)23-92-55-46(42(82)39(79)34(18-69)97-55)101-58-51(85)67(88,21-70)24-93-58/h9,26-27,29-59,69-86,88-89H,10-25H2,1-8H3/t26-,27-,29+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40+,41+,42-,43+,44-,45+,46+,47+,48+,49+,50-,51-,52-,53-,54-,55+,56-,57-,58-,59-,62+,63-,64+,65+,66-,67+,68+/m0/s1 |
| InChI Key | HHOQWUGAARBPKE-ZNOJLHKGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C68H110O35 |
| Molecular Weight | 1487.60 g/mol |
| Exact Mass | 1486.6827652 g/mol |
| Topological Polar Surface Area (TPSA) | 551.00 Ų |
| XlogP | -5.60 |
| 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 | 99.00% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.28% | 95.93% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 95.20% | 97.36% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.56% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.14% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.89% | 97.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 93.73% | 86.92% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.04% | 95.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.94% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.32% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.76% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.68% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.53% | 89.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.16% | 96.61% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.21% | 91.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.44% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.97% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.58% | 94.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.05% | 91.07% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.27% | 92.94% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.57% | 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.
| Madhuca longifolia var. latifolia |
| PubChem | 44566728 |
| LOTUS | LTS0095374 |
| wikiData | Q105028424 |