[(1R,2R,3S,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-11-[(2R)-1-hydroxypropan-2-yl]-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
| Internal ID | 6cd140f7-d005-4095-b441-a62466a20e1b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1R,2R,3S,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-11-[(2R)-1-hydroxypropan-2-yl]-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate |
| SMILES (Canonical) | CC1CCC2(C3(CC4(C5(C(C(C3(C5(C2(C1O)O4)O)O)OC(=O)C6=CC=CN6)(C(C)CO)O)C)O)C)O |
| SMILES (Isomeric) | C[C@H]1CC[C@@]2([C@@]3(C[C@]4([C@]5([C@]([C@H]([C@@]3([C@]5([C@]2([C@@H]1O)O4)O)O)OC(=O)C6=CC=CN6)([C@H](C)CO)O)C)O)C)O |
| InChI | InChI=1S/C25H35NO10/c1-12-7-8-20(30)18(3)11-21(31)19(4)22(32,13(2)10-27)17(35-16(29)14-6-5-9-26-14)23(18,33)25(19,34)24(20,36-21)15(12)28/h5-6,9,12-13,15,17,26-28,30-34H,7-8,10-11H2,1-4H3/t12-,13+,15+,17+,18-,19-,20-,21-,22+,23+,24+,25+/m0/s1 |
| InChI Key | KIFLYJJBQSTPLB-XXZWRZBCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H35NO10 |
| Molecular Weight | 509.50 g/mol |
| Exact Mass | 509.22609631 g/mol |
| Topological Polar Surface Area (TPSA) | 193.00 Ų |
| XlogP | -1.10 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,3S,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-11-[(2R)-1-hydroxypropan-2-yl]-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/1bc47fa0-86eb-11ee-9e1a-9f7f0f778996.jpg "2D Structure of [(1R,2R,3S,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-11-[(2R)-1-hydroxypropan-2-yl]-3,7,10-trimethyl-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 | 98.71% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.93% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.30% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.84% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.76% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.54% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.92% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.18% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.16% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.43% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.87% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.25% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.11% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.21% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.65% | 97.14% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.39% | 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 | 163194145 |
| LOTUS | LTS0152852 |
| wikiData | Q105141478 |