(2S)-N-[(2S)-1-[(1R,9R,10S,11R,12S)-9-(3,4-dimethoxyphenyl)-1,12-dihydroxy-3,5-dimethoxy-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]pyrrolidin-2-yl]-2-hydroxy-2-methylbutanamide
| Internal ID | 21040a70-0e40-4861-ad2d-50d28cdf1ce2 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavans > Catechins |
| IUPAC Name | (2S)-N-[(2S)-1-[(1R,9R,10S,11R,12S)-9-(3,4-dimethoxyphenyl)-1,12-dihydroxy-3,5-dimethoxy-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]pyrrolidin-2-yl]-2-hydroxy-2-methylbutanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H44N2O10/c1-7-35(2,43)34(42)38-28-14-11-17-39(28)32(40)31-29(21-12-9-8-10-13-21)37(22-15-16-24(46-4)25(18-22)47-5)33(41)36(31,44)30-26(48-6)19-23(45-3)20-27(30)49-37/h8-10,12-13,15-16,18-20,28-29,31,33,41,43-44H,7,11,14,17H2,1-6H3,(H,38,42)/t28-,29+,31-,33-,35-,36-,37-/m0/s1 |
| InChI Key | VNXFYHIODJMICD-ZAQFQLPFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H44N2O10 |
| Molecular Weight | 676.80 g/mol |
| Exact Mass | 676.29959560 g/mol |
| Topological Polar Surface Area (TPSA) | 156.00 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of (2S)-N-[(2S)-1-[(1R,9R,10S,11R,12S)-9-(3,4-dimethoxyphenyl)-1,12-dihydroxy-3,5-dimethoxy-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]pyrrolidin-2-yl]-2-hydroxy-2-methylbutanamide](https://plantaedb.com/storage/docs/compounds/2023/11/a166b680-85d6-11ee-9683-85a021dd7fae.jpg "2D Structure of (2S)-N-[(2S)-1-[(1R,9R,10S,11R,12S)-9-(3,4-dimethoxyphenyl)-1,12-dihydroxy-3,5-dimethoxy-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]pyrrolidin-2-yl]-2-hydroxy-2-methylbutanamide")
| 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 | 98.83% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.07% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.04% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.44% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.81% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.38% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.23% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.25% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.61% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.85% | 90.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 89.92% | 99.18% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.86% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.14% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.06% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.66% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.53% | 93.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.63% | 97.05% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.02% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 84.57% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.11% | 97.09% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.16% | 90.24% |
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.
| Aglaia odorata |
| PubChem | 162931324 |
| LOTUS | LTS0085837 |
| wikiData | Q105290009 |