[6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-12-(1H-pyrrole-2-carbonyloxy)-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-2-yl] 1H-pyrrole-2-carboxylate
| Internal ID | baa5e3c9-8711-4865-acb5-66e4c36b27d6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-12-(1H-pyrrole-2-carbonyloxy)-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-2-yl] 1H-pyrrole-2-carboxylate |
| SMILES (Canonical) | CC1CCC2(C3(CC4(C5(C(C(C3(C5(C2(C1OC(=O)C6=CC=CN6)O4)O)O)OC(=O)C7=CC=CN7)(C(C)C)O)C)O)C)O |
| SMILES (Isomeric) | CC1CCC2(C3(CC4(C5(C(C(C3(C5(C2(C1OC(=O)C6=CC=CN6)O4)O)O)OC(=O)C7=CC=CN7)(C(C)C)O)C)O)C)O |
| InChI | InChI=1S/C30H38N2O10/c1-15(2)27(37)22(41-21(34)18-9-7-13-32-18)28(38)23(4)14-26(36)24(27,5)30(28,39)29(42-26)19(16(3)10-11-25(23,29)35)40-20(33)17-8-6-12-31-17/h6-9,12-13,15-16,19,22,31-32,35-39H,10-11,14H2,1-5H3 |
| InChI Key | NQSPKGSAHXUJAL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H38N2O10 |
| Molecular Weight | 586.60 g/mol |
| Exact Mass | 586.25264541 g/mol |
| Topological Polar Surface Area (TPSA) | 195.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of [6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-12-(1H-pyrrole-2-carbonyloxy)-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-2-yl] 1H-pyrrole-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/fd27d5f0-851d-11ee-b301-671214f44439.jpg "2D Structure of [6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-12-(1H-pyrrole-2-carbonyloxy)-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-2-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 | 97.95% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.86% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.48% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.30% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.54% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.40% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.68% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.40% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.87% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.74% | 82.69% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.33% | 97.79% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.29% | 85.30% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.21% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.18% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.45% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.84% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.41% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.19% | 91.07% |
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.
| Ligularia virgaurea |
| Ryania speciosa |
| PubChem | 162884193 |
| LOTUS | LTS0248857 |
| wikiData | Q105000780 |