[(1R,2S,3R,6S,7S,9S,10S,11S,12R,13S,14R)-3,6,9,11,13,14-hexahydroxy-2-methoxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
| Internal ID | 89b88d9f-b42b-4a68-88af-3d10ea628a9f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1R,2S,3R,6S,7S,9S,10S,11S,12R,13S,14R)-3,6,9,11,13,14-hexahydroxy-2-methoxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate |
| SMILES (Canonical) | CC(C)C1(C(C2(C3(CC4(C1(C2(C5(C3(CCC(C5OC)(C)O)O)O4)O)C)O)C)O)OC(=O)C6=CC=CN6)O |
| SMILES (Isomeric) | CC(C)[C@]1([C@H]([C@]2([C@]3(C[C@]4([C@@]1([C@@]2([C@@]5([C@@]3(CC[C@@]([C@@H]5OC)(C)O)O)O4)O)C)O)C)O)OC(=O)C6=CC=CN6)O |
| InChI | InChI=1S/C26H37NO10/c1-13(2)23(32)17(36-15(28)14-8-7-11-27-14)24(33)19(4)12-22(31)20(23,5)26(24,34)25(37-22)16(35-6)18(3,29)9-10-21(19,25)30/h7-8,11,13,16-17,27,29-34H,9-10,12H2,1-6H3/t16-,17+,18+,19-,20-,21-,22-,23+,24+,25+,26+/m0/s1 |
| InChI Key | RSPUHZSTRIPYQT-FZBHLKDRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H37NO10 |
| Molecular Weight | 523.60 g/mol |
| Exact Mass | 523.24174638 g/mol |
| Topological Polar Surface Area (TPSA) | 182.00 Ų |
| XlogP | -1.10 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3R,6S,7S,9S,10S,11S,12R,13S,14R)-3,6,9,11,13,14-hexahydroxy-2-methoxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/1fff4f40-8743-11ee-a61b-8798bb22e9c0.jpg "2D Structure of [(1R,2S,3R,6S,7S,9S,10S,11S,12R,13S,14R)-3,6,9,11,13,14-hexahydroxy-2-methoxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.90% | 96.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 96.55% | 85.30% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.46% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.11% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.15% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.89% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.42% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.59% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.62% | 97.79% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.16% | 82.69% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.43% | 97.28% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.29% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.12% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.51% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.41% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.35% | 91.07% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.15% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.87% | 89.00% |
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 | 101177507 |
| LOTUS | LTS0165172 |
| wikiData | Q105244809 |