(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-methoxy-5-(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
| Internal ID | 15aafaa7-815e-45a1-b4cc-577a006c04bb |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-methoxy-5-(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate |
| SMILES (Canonical) | CC(=CCC1=C(C(=CC(=C1)C(=O)OC2CC3CCC(C2)N3C)OC)OC4C(C(C(C(O4)CO)O)O)O)C |
| SMILES (Isomeric) | CC(=CCC1=C(C(=CC(=C1)C(=O)OC2CC3CCC(C2)N3C)OC)OC4C(C(C(C(O4)CO)O)O)O)C |
| InChI | InChI=1S/C27H39NO9/c1-14(2)5-6-15-9-16(26(33)35-19-11-17-7-8-18(12-19)28(17)3)10-20(34-4)25(15)37-27-24(32)23(31)22(30)21(13-29)36-27/h5,9-10,17-19,21-24,27,29-32H,6-8,11-13H2,1-4H3 |
| InChI Key | HAWPTRHHUNNNJJ-UHFFFAOYSA-N |
| Popularity | 0 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 | 2.70 |
| There are no found synonyms. |
![2D Structure of (8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-methoxy-5-(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/66364000-861b-11ee-88ff-0f5b6b0be17c.jpg "2D Structure of (8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-methoxy-5-(3-methylbut-2-enyl)-4-[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 | 98.72% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.92% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.94% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.11% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.19% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.67% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.05% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.02% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.93% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.84% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.81% | 85.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.46% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.34% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.54% | 91.19% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.23% | 89.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.85% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.52% | 98.75% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 85.47% | 93.33% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.21% | 89.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.60% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.52% | 97.21% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.15% | 98.46% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.61% | 91.07% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.65% | 95.83% |
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.
| Distimake guerichii |
| PubChem | 162917314 |
| LOTUS | LTS0149856 |
| wikiData | Q105025108 |