[(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

Details

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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

Physical and Chemical Properties

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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

Synonyms

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There are no found synonyms.

2D Structure

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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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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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%

Plants that contains it

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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.
Aglaia elliptica

Cross-Links

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PubChem 162907456
LOTUS LTS0201036
wikiData Q105025852