(1R,9R,10R,11R,12R)-N-(4-benzamidobutyl)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide
| Internal ID | 5ab98c76-18a9-455d-a54b-df21e71ca8be |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids |
| IUPAC Name | (1R,9R,10R,11R,12R)-N-(4-benzamidobutyl)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide |
| SMILES (Canonical) | COC1=CC=C(C=C1)C23C(C(C(C2O)(C4=C(O3)C=C(C=C4OC)OC)O)C(=O)NCCCCNC(=O)C5=CC=CC=C5)C6=CC=CC=C6 |
| SMILES (Isomeric) | COC1=CC=C(C=C1)[C@]23[C@H]([C@H]([C@]([C@H]2O)(C4=C(O3)C=C(C=C4OC)OC)O)C(=O)NCCCCNC(=O)C5=CC=CC=C5)C6=CC=CC=C6 |
| InChI | InChI=1S/C38H40N2O8/c1-45-27-18-16-26(17-19-27)38-31(24-12-6-4-7-13-24)33(35(42)40-21-11-10-20-39-34(41)25-14-8-5-9-15-25)37(44,36(38)43)32-29(47-3)22-28(46-2)23-30(32)48-38/h4-9,12-19,22-23,31,33,36,43-44H,10-11,20-21H2,1-3H3,(H,39,41)(H,40,42)/t31-,33-,36+,37-,38-/m0/s1 |
| InChI Key | XFSOIGVOVJTBKR-OSXNQCTQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H40N2O8 |
| Molecular Weight | 652.70 g/mol |
| Exact Mass | 652.27846624 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of (1R,9R,10R,11R,12R)-N-(4-benzamidobutyl)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/8138b730-874f-11ee-b59a-5f552884f3e1.jpg "2D Structure of (1R,9R,10R,11R,12R)-N-(4-benzamidobutyl)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide")
| 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 | 98.83% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.66% | 96.09% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 97.23% | 87.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.91% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.58% | 98.95% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 93.83% | 81.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.66% | 90.17% |
| CHEMBL240 | Q12809 | HERG | 92.02% | 89.76% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.71% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.79% | 99.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.59% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.92% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.45% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.58% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.51% | 85.14% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 88.25% | 89.44% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.10% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.76% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.81% | 98.75% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 84.95% | 85.49% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.69% | 92.62% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.67% | 89.67% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.07% | 93.99% |
| CHEMBL5028 | O14672 | ADAM10 | 83.33% | 97.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.30% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.18% | 95.50% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.62% | 90.20% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.47% | 95.89% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.95% | 97.33% |
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 forbesii |
| PubChem | 162925647 |
| LOTUS | LTS0208678 |
| wikiData | Q105327259 |