Symplocososide X
| Internal ID | 302f27ed-0796-4f19-a9bc-e34e601e19dc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3-[(E)-3-phenylprop-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] 2-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C61H92O22/c1-10-29(2)52(75)83-51-50(80-39(66)19-16-30-14-12-11-13-15-30)56(3,4)24-32-31-17-18-37-58(7)22-21-38(57(5,6)36(58)20-23-59(37,8)60(31,9)48(73)49(74)61(32,51)28-65)79-55-47(82-54-44(71)42(69)40(67)33(25-62)76-54)45(72)46(35(27-64)78-55)81-53-43(70)41(68)34(26-63)77-53/h11-17,19,29,32-38,40-51,53-55,62-65,67-74H,10,18,20-28H2,1-9H3/b19-16+/t29?,32-,33+,34-,35+,36-,37+,38-,40+,41-,42-,43+,44+,45-,46+,47+,48-,49+,50-,51-,53-,54-,55-,58-,59+,60-,61-/m0/s1 |
| InChI Key | WCMQRJXNEXZPQG-XPXIFJCDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C61H92O22 |
| Molecular Weight | 1177.40 g/mol |
| Exact Mass | 1176.60802456 g/mol |
| Topological Polar Surface Area (TPSA) | 351.00 Ų |
| XlogP | 3.60 |
| RefChem:186964 |
| ((3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-((2R,3R,4S,5S,6R)-5-((2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy-4-hydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-5,6-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3-((E)-3-phenylprop-2-enoyl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl) 2-methylbutanoate |
| [(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3-[(E)-3-phenylprop-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] 2-methylbutanoate |
| CHEMBL507135 |
| 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 | 99.26% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.97% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.79% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.38% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.14% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.77% | 86.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.80% | 96.61% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.39% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 89.61% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.44% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.13% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.41% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.35% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.10% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.82% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.16% | 95.93% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.96% | 94.08% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.51% | 94.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.77% | 99.17% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 83.06% | 91.65% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.81% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.58% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.30% | 92.62% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.41% | 95.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.01% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.72% | 91.07% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.64% | 95.83% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.64% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.57% | 94.73% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 80.21% | 92.98% |
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.
| Symplocos paniculata |
| PubChem | 44566495 |
| NPASS | NPC475513 |
| ChEMBL | CHEMBL507135 |
| LOTUS | LTS0072844 |
| wikiData | Q105301893 |