[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3-methoxy-5-(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
| Internal ID | 98e5f242-62e5-4a99-a24a-793d6c938e01 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3-methoxy-5-(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H39NO9/c1-15(2)6-7-16-11-18(26(33)35-14-17-8-10-28-9-4-5-19(17)28)12-20(34-3)25(16)37-27-24(32)23(31)22(30)21(13-29)36-27/h6,11-12,17,19,21-24,27,29-32H,4-5,7-10,13-14H2,1-3H3/t17-,19-,21-,22-,23+,24-,27+/m1/s1 |
| InChI Key | WVWHVRUHZISBHD-OWHOAVLHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H39NO9 |
| Molecular Weight | 521.60 g/mol |
| Exact Mass | 521.26248182 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of [(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3-methoxy-5-(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/4016a660-85b8-11ee-bee8-778fb38b17e2.jpg "2D Structure of [(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3-methoxy-5-(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate")
| 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 | 98.08% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.68% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.79% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.59% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.66% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.67% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.18% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.39% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.09% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.98% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.56% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.08% | 90.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.27% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.32% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.16% | 92.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.09% | 92.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.03% | 98.75% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.02% | 95.83% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.47% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.91% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.64% | 94.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.12% | 96.61% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 81.37% | 91.43% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.61% | 95.89% |
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.
| Liparis cordifolia |
| PubChem | 101306845 |
| LOTUS | LTS0063400 |
| wikiData | Q105313831 |