(2R)-N-[(2S)-1-[(1R,12R,13S,14R,15S)-1,15-dihydroxy-3-methoxy-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-triene-14-carbonyl]pyrrolidin-2-yl]-2-methylbutanamide
| Internal ID | d0ab2d20-c58d-49b6-a1ac-7b325f66c283 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 5-O-methylated flavonoids |
| IUPAC Name | (2R)-N-[(2S)-1-[(1R,12R,13S,14R,15S)-1,15-dihydroxy-3-methoxy-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-triene-14-carbonyl]pyrrolidin-2-yl]-2-methylbutanamide |
| SMILES (Canonical) | CCC(C)C(=O)NC1CCCN1C(=O)C2C(C3(C(C2(C4=C(C5=C(C=C4O3)OCO5)OC)O)O)C6=CC=C(C=C6)OC)C7=CC=CC=C7 |
| SMILES (Isomeric) | CC[C@@H](C)C(=O)N[C@@H]1CCCN1C(=O)[C@@H]2[C@H]([C@]3([C@H]([C@@]2(C4=C(C5=C(C=C4O3)OCO5)OC)O)O)C6=CC=C(C=C6)OC)C7=CC=CC=C7 |
| InChI | InChI=1S/C36H40N2O9/c1-5-20(2)32(39)37-26-12-9-17-38(26)33(40)29-27(21-10-7-6-8-11-21)36(22-13-15-23(43-3)16-14-22)34(41)35(29,42)28-24(47-36)18-25-30(31(28)44-4)46-19-45-25/h6-8,10-11,13-16,18,20,26-27,29,34,41-42H,5,9,12,17,19H2,1-4H3,(H,37,39)/t20-,26+,27-,29+,34+,35+,36+/m1/s1 |
| InChI Key | UJNLESIDKSDDSV-HLYZAGOMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C36H40N2O9 |
| Molecular Weight | 644.70 g/mol |
| Exact Mass | 644.27338086 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of (2R)-N-[(2S)-1-[(1R,12R,13S,14R,15S)-1,15-dihydroxy-3-methoxy-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-triene-14-carbonyl]pyrrolidin-2-yl]-2-methylbutanamide](https://plantaedb.com/storage/docs/compounds/2023/11/5c453840-8795-11ee-ace0-93fadf581bbc.jpg "2D Structure of (2R)-N-[(2S)-1-[(1R,12R,13S,14R,15S)-1,15-dihydroxy-3-methoxy-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-triene-14-carbonyl]pyrrolidin-2-yl]-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.57% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.03% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.97% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.97% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.80% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.61% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.18% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 94.00% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.75% | 90.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 92.96% | 99.18% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.68% | 93.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.41% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.16% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.15% | 97.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.05% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.15% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.04% | 93.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.28% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.86% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.82% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.79% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.37% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.90% | 91.19% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.28% | 97.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.91% | 96.38% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.65% | 96.47% |
| CHEMBL5028 | O14672 | ADAM10 | 82.58% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.64% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.66% | 99.17% |
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 edulis |
| PubChem | 163087796 |
| LOTUS | LTS0071967 |
| wikiData | Q105274052 |