(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,3R,6S,8R,11R,12S,15R,16R)-12-hydroxy-16-methyl-15-[(2R)-pentan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
| Internal ID | e2f16d38-4750-49ef-84c1-ddb4807ec827 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,3R,6S,8R,11R,12S,15R,16R)-12-hydroxy-16-methyl-15-[(2R)-pentan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol |
| SMILES (Canonical) | CCCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C)O |
| SMILES (Isomeric) | CCC[C@@H](C)[C@H]1CC[C@]2([C@@]1(CC[C@]34[C@H]2CC[C@H]5[C@]3(C4)CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O |
| InChI | InChI=1S/C30H50O7/c1-4-5-17(2)20-9-11-30(35)22-7-6-18-14-19(36-26-25(34)24(33)23(32)21(15-31)37-26)8-10-28(18)16-29(22,28)13-12-27(20,30)3/h17-26,31-35H,4-16H2,1-3H3/t17-,18-,19+,20-,21-,22-,23-,24+,25-,26-,27-,28-,29+,30+/m1/s1 |
| InChI Key | DKIUPYQQKPBTAW-QJRAMRGSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O7 |
| Molecular Weight | 522.70 g/mol |
| Exact Mass | 522.35565393 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,3R,6S,8R,11R,12S,15R,16R)-12-hydroxy-16-methyl-15-[(2R)-pentan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/51145b50-8623-11ee-8da6-73d379778108.jpg "2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,3R,6S,8R,11R,12S,15R,16R)-12-hydroxy-16-methyl-15-[(2R)-pentan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.09% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.63% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.14% | 91.11% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 96.90% | 92.86% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.90% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.48% | 94.45% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 95.11% | 94.45% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 93.00% | 98.10% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.73% | 97.79% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 88.85% | 82.50% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 88.39% | 94.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.37% | 98.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.36% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.94% | 96.61% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.78% | 93.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.38% | 96.21% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 87.30% | 98.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.20% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.03% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.85% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.77% | 94.75% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.58% | 95.58% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.30% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.16% | 100.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.42% | 94.62% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.21% | 95.93% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.44% | 97.93% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 83.24% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.23% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.65% | 97.29% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.47% | 91.24% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.45% | 97.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.31% | 90.08% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.90% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.75% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.71% | 96.95% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.87% | 92.32% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.84% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.06% | 99.17% |
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.
| Celtis australis |
| PubChem | 163194889 |
| LOTUS | LTS0075774 |
| wikiData | Q104983313 |