[(1R,9R,10R,11R,12R)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]pyrrolidine-1-carbonyl]-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl] acetate
Internal ID | 995f6c84-5da2-4b9f-a946-7bfb8ae948fc |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids |
IUPAC Name | [(1R,9R,10R,11R,12R)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]pyrrolidine-1-carbonyl]-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl] acetate |
SMILES (Canonical) | CCC(C)C(=O)NC1CCCN1C(=O)C2C(C3(C(C2(C4=C(O3)C=C(C=C4OC)OC)O)OC(=O)C)C5=CC=C(C=C5)OC)C6=CC=CC=C6 |
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(O3)C=C(C=C4OC)OC)O)OC(=O)C)C5=CC=C(C=C5)OC)C6=CC=CC=C6 |
InChI | InChI=1S/C38H44N2O9/c1-7-22(2)34(42)39-30-14-11-19-40(30)35(43)33-31(24-12-9-8-10-13-24)38(25-15-17-26(45-4)18-16-25)36(48-23(3)41)37(33,44)32-28(47-6)20-27(46-5)21-29(32)49-38/h8-10,12-13,15-18,20-22,30-31,33,36,44H,7,11,14,19H2,1-6H3,(H,39,42)/t22-,30+,31+,33+,36-,37+,38+/m1/s1 |
InChI Key | HCNJABPCRMQADU-WAVGVDQCSA-N |
Popularity | 0 references in papers |
Molecular Formula | C38H44N2O9 |
Molecular Weight | 672.80 g/mol |
Exact Mass | 672.30468099 g/mol |
Topological Polar Surface Area (TPSA) | 133.00 Ų |
XlogP | 4.80 |
There are no found synonyms. |
![2D Structure of [(1R,9R,10R,11R,12R)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]pyrrolidine-1-carbonyl]-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl] acetate 2D Structure of [(1R,9R,10R,11R,12R)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]pyrrolidine-1-carbonyl]-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4c8f7740-862c-11ee-99e3-abefb97280f1.jpg)
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 | 99.67% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 99.00% | 98.95% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.76% | 91.11% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.45% | 85.14% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.36% | 94.45% |
CHEMBL5203 | P33316 | dUTP pyrophosphatase | 94.61% | 99.18% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.45% | 95.89% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.32% | 95.56% |
CHEMBL4208 | P20618 | Proteasome component C5 | 92.82% | 90.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.28% | 97.14% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.26% | 95.89% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.23% | 90.17% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.21% | 92.62% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.23% | 96.00% |
CHEMBL240 | Q12809 | HERG | 88.88% | 89.76% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.74% | 91.19% |
CHEMBL5028 | O14672 | ADAM10 | 88.15% | 97.50% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.33% | 93.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.86% | 86.33% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.93% | 94.08% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.30% | 99.17% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.83% | 99.23% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.79% | 96.95% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.62% | 93.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.41% | 97.09% |
CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.75% | 98.33% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.50% | 91.07% |
CHEMBL2535 | P11166 | Glucose transporter | 81.41% | 98.75% |
CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 81.05% | 89.44% |
CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.58% | 96.25% |
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 elliptica |
PubChem | 162907456 |
LOTUS | LTS0201036 |
wikiData | Q105025852 |