7-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid
| Internal ID | 68f56126-3ee3-4a45-a9d8-aa0f9aaed413 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid |
| SMILES (Canonical) | CC(C)CC(=O)OC1C(C(C(OC1OC2CC3(C4CCC5CC4(CCC3C(C2)(C(=O)O)C(=O)O)C(C5=C)O)C)CO)O)O |
| SMILES (Isomeric) | CC(C)CC(=O)OC1C(C(C(OC1OC2CC3(C4CCC5CC4(CCC3C(C2)(C(=O)O)C(=O)O)C(C5=C)O)C)CO)O)O |
| InChI | InChI=1S/C31H46O12/c1-14(2)9-21(33)43-24-23(35)22(34)18(13-32)42-26(24)41-17-11-29(4)19-6-5-16-10-30(19,25(36)15(16)3)8-7-20(29)31(12-17,27(37)38)28(39)40/h14,16-20,22-26,32,34-36H,3,5-13H2,1-2,4H3,(H,37,38)(H,39,40) |
| InChI Key | ONMAWHWGRYJWEX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H46O12 |
| Molecular Weight | 610.70 g/mol |
| Exact Mass | 610.29892690 g/mol |
| Topological Polar Surface Area (TPSA) | 200.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of 7-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/18ee4e20-8480-11ee-a756-dd7b7e724db1.jpg "2D Structure of 7-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.02% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.15% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.69% | 91.11% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 92.44% | 98.10% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.09% | 96.38% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.62% | 96.47% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.95% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.49% | 92.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.39% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.14% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.51% | 95.93% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.12% | 96.21% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 86.43% | 82.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.91% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.89% | 90.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.63% | 97.79% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.99% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 83.24% | 97.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.35% | 94.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.54% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.51% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.44% | 94.33% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 80.23% | 94.97% |
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.
| Xanthium spinosum |
| PubChem | 14681641 |
| LOTUS | LTS0039786 |
| wikiData | Q105194934 |