[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5,9-dimethyl-14-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
| Internal ID | 1a97c28c-2a74-468f-a68e-1d06bf1fd5ea |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5,9-dimethyl-14-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| SMILES (Canonical) | CC12CCCC(C1CCC34C2CCC(C3)C(C4)COC5C(C(C(C(O5)CO)O)O)O)(C)C(=O)OC6C(C(C(C(O6)CO)O)O)O |
| SMILES (Isomeric) | CC12CCCC(C1CCC34C2CCC(C3)C(C4)COC5C(C(C(C(O5)CO)O)O)O)(C)C(=O)OC6C(C(C(C(O6)CO)O)O)O |
| InChI | InChI=1S/C32H52O13/c1-30-7-3-8-31(2,29(41)45-28-26(40)24(38)22(36)18(13-34)44-28)19(30)6-9-32-10-15(4-5-20(30)32)16(11-32)14-42-27-25(39)23(37)21(35)17(12-33)43-27/h15-28,33-40H,3-14H2,1-2H3 |
| InChI Key | JBJCSGDZBMQGTQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H52O13 |
| Molecular Weight | 644.70 g/mol |
| Exact Mass | 644.34079171 g/mol |
| Topological Polar Surface Area (TPSA) | 216.00 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5,9-dimethyl-14-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/b299d420-85cf-11ee-a037-738496932f97.jpg "2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5,9-dimethyl-14-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate")
| 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 | 98.85% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 97.77% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.11% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.75% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.45% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.48% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.29% | 92.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 91.09% | 98.10% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.80% | 95.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.05% | 96.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.36% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.02% | 95.93% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.98% | 96.38% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.99% | 93.04% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.53% | 94.33% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 84.30% | 97.88% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.04% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.84% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.58% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.57% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.02% | 100.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.01% | 95.83% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.84% | 91.24% |
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.
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| There are no matching plants. |
| PubChem | 85237347 |
| LOTUS | LTS0122311 |
| wikiData | Q105124373 |