(-)-Symplocososide D
| Internal ID | 035fcf62-90d3-4d1e-9cee-7be3fd9bb608 |
| 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)-10-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(2S)-2-methylbutanoyl]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) | CCCCOC(=O)C1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(C(C(C6(C5CC(C(C6OC(=O)C(C)CC)OC(=O)C=C(C)CCC=C(C)C)(C)C)CO)O)O)C)C)C)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(O8)CO)O)O |
| SMILES (Isomeric) | CCCCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4([C@H]([C@H]([C@@]6([C@H]5CC([C@H]([C@@H]6OC(=O)[C@@H](C)CC)OC(=O)/C=C(\C)/CCC=C(C)C)(C)C)CO)O)O)C)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O |
| InChI | InChI=1S/C66H106O23/c1-14-16-26-81-57(80)51-49(86-58-46(74)44(72)38(30-68)83-58)48(76)50(87-59-47(75)45(73)43(71)37(29-67)82-59)60(88-51)84-41-23-24-63(11)39(62(41,9)10)22-25-64(12)40(63)21-20-35-36-28-61(7,8)54(85-42(70)27-33(5)19-17-18-32(3)4)55(89-56(79)34(6)15-2)66(36,31-69)53(78)52(77)65(35,64)13/h18,20,27,34,36-41,43-55,58-60,67-69,71-78H,14-17,19,21-26,28-31H2,1-13H3/b33-27+/t34-,36-,37+,38-,39-,40+,41-,43+,44-,45-,46+,47+,48-,49-,50+,51-,52-,53+,54-,55-,58-,59-,60+,63-,64+,65-,66-/m0/s1 |
| InChI Key | NRJDYTBXPQINHA-AJVQYLEESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C66H106O23 |
| Molecular Weight | 1267.50 g/mol |
| Exact Mass | 1266.71248962 g/mol |
| Topological Polar Surface Area (TPSA) | 357.00 Ų |
| XlogP | 6.60 |
| (-)-Symplocososide D |
| 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 | 99.44% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.63% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.39% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.30% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.83% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.72% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.62% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.42% | 93.56% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 93.58% | 91.24% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.73% | 97.29% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 90.78% | 94.33% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.60% | 98.03% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.49% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.26% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 90.22% | 92.88% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.63% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.97% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.96% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.90% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.80% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.44% | 94.73% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.43% | 91.03% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.42% | 96.61% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.89% | 92.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.63% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.78% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.60% | 91.07% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 84.36% | 96.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.88% | 97.79% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.56% | 97.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.49% | 82.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.00% | 97.14% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 82.84% | 92.98% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.89% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.56% | 96.90% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.34% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.24% | 90.71% |
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 | 163084708 |
| LOTUS | LTS0212601 |
| wikiData | Q104996467 |