[(1R,2R,5R,6S,7S,8S,11S,12R)-2,6,8,11,12-pentahydroxy-11-(hydroxymethyl)-3,7-dimethyl-14-oxo-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-5-yl] 1H-pyrrole-2-carboxylate
| Internal ID | a736733c-25a5-4f5b-a411-3a108d7e47da |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(1R,2R,5R,6S,7S,8S,11S,12R)-2,6,8,11,12-pentahydroxy-11-(hydroxymethyl)-3,7-dimethyl-14-oxo-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-5-yl] 1H-pyrrole-2-carboxylate |
| SMILES (Canonical) | CC1=C(C(C2(C1(C34C(C(CCC3(C2(CC(=O)O4)C)O)(CO)O)O)O)O)OC(=O)C5=CC=CN5)C(C)C |
| SMILES (Isomeric) | CC1=C([C@H]([C@@]2([C@]1([C@@]34[C@@H]([C@](CC[C@@]3([C@@]2(CC(=O)O4)C)O)(CO)O)O)O)O)OC(=O)C5=CC=CN5)C(C)C |
| InChI | InChI=1S/C25H33NO10/c1-12(2)16-13(3)23(33)24(34,17(16)35-18(29)14-6-5-9-26-14)20(4)10-15(28)36-25(23)19(30)21(31,11-27)7-8-22(20,25)32/h5-6,9,12,17,19,26-27,30-34H,7-8,10-11H2,1-4H3/t17-,19-,20+,21+,22+,23-,24-,25-/m1/s1 |
| InChI Key | JBYNLPJMCTVJAE-HEYMRSJXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H33NO10 |
| Molecular Weight | 507.50 g/mol |
| Exact Mass | 507.21044625 g/mol |
| Topological Polar Surface Area (TPSA) | 190.00 Ų |
| XlogP | -1.80 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,5R,6S,7S,8S,11S,12R)-2,6,8,11,12-pentahydroxy-11-(hydroxymethyl)-3,7-dimethyl-14-oxo-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-5-yl] 1H-pyrrole-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/9bcfee90-817b-11ee-bd44-09311fb91f2d.jpg "2D Structure of [(1R,2R,5R,6S,7S,8S,11S,12R)-2,6,8,11,12-pentahydroxy-11-(hydroxymethyl)-3,7-dimethyl-14-oxo-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-5-yl] 1H-pyrrole-2-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.44% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.02% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.60% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.93% | 90.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.13% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.42% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.95% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.88% | 97.25% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.14% | 98.03% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.93% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.07% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.63% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.80% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.06% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.43% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.28% | 82.69% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.97% | 89.67% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 82.51% | 95.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.42% | 93.56% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.83% | 97.28% |
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.
| Ryania speciosa |
| PubChem | 163195219 |
| LOTUS | LTS0032064 |
| wikiData | Q105124654 |