Symplocososide E
| Internal ID | e4317574-b657-499d-a527-57edc29c74da |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | butyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-10-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C65H98O23/c1-11-13-27-80-56(79)50-48(85-57-45(73)43(71)37(30-67)82-57)47(75)49(86-58-46(74)44(72)42(70)36(29-66)81-58)59(87-50)83-40-24-25-62(8)38(61(40,6)7)23-26-63(9)39(62)21-20-34-35-28-60(4,5)53(84-41(69)22-19-33-17-15-14-16-18-33)54(88-55(78)32(3)12-2)65(35,31-68)52(77)51(76)64(34,63)10/h14-20,22,32,35-40,42-54,57-59,66-68,70-77H,11-13,21,23-31H2,1-10H3/b22-19+/t32?,35-,36+,37-,38-,39+,40-,42+,43-,44-,45+,46+,47-,48-,49+,50-,51-,52+,53-,54-,57-,58-,59+,62-,63+,64-,65-/m0/s1 |
| InChI Key | BHCRZMBVGQMTHN-QIFHNBKDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C65H98O23 |
| Molecular Weight | 1247.50 g/mol |
| Exact Mass | 1246.64988937 g/mol |
| Topological Polar Surface Area (TPSA) | 357.00 Ų |
| XlogP | 5.40 |
| RefChem:186950 |
| 819855-87-3 |
| butyl (2S,3S,4S,5R,6R)-6-(((3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-10-((E)-3-phenylprop-2-enoyl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)-3-((2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy-4-hydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxane-2-carboxylate |
| butyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-10-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate |
| CHEMBL507867 |
| 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 | 99.43% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.20% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.45% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.17% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.58% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.15% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.04% | 93.56% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 95.01% | 92.98% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.91% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.38% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.97% | 96.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.85% | 97.25% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.50% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.44% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 88.40% | 97.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.28% | 94.08% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 87.41% | 91.65% |
| CHEMBL268 | P43235 | Cathepsin K | 86.26% | 96.85% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.17% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.06% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.27% | 97.79% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.15% | 96.21% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.11% | 95.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.04% | 96.61% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 83.64% | 95.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.49% | 97.29% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.14% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.51% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.31% | 91.07% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.30% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.05% | 94.73% |
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 | 21574250 |
| NPASS | NPC69425 |
| ChEMBL | CHEMBL507867 |
| LOTUS | LTS0076866 |
| wikiData | Q104935879 |