[4-[4-Hydroxy-5-methoxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2-oxopyrano[2,3-h]chromen-3-yl]phenyl] acetate

Details

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Internal ID 570b003c-69bf-48e9-8aae-1219ded0ad84
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Pyranoisoflavonoids
IUPAC Name [4-[4-hydroxy-5-methoxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2-oxopyrano[2,3-h]chromen-3-yl]phenyl] acetate
SMILES (Canonical) CC(=CCC1=C2C(=C3C(=C1OC)C(=C(C(=O)O3)C4=CC=C(C=C4)OC(=O)C)O)C=CC(O2)(C)C)C
SMILES (Isomeric) CC(=CCC1=C2C(=C3C(=C1OC)C(=C(C(=O)O3)C4=CC=C(C=C4)OC(=O)C)O)C=CC(O2)(C)C)C
InChI InChI=1S/C28H28O7/c1-15(2)7-12-19-24-20(13-14-28(4,5)35-24)26-22(25(19)32-6)23(30)21(27(31)34-26)17-8-10-18(11-9-17)33-16(3)29/h7-11,13-14,30H,12H2,1-6H3
InChI Key KKKBGQVXKVNICK-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C28H28O7
Molecular Weight 476.50 g/mol
Exact Mass 476.18350323 g/mol
Topological Polar Surface Area (TPSA) 91.30 Ų
XlogP 5.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4-[4-Hydroxy-5-methoxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2-oxopyrano[2,3-h]chromen-3-yl]phenyl] 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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.81% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.67% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.69% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.65% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.34% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.19% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.02% 99.15%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.33% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.95% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.54% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 87.44% 90.17%
CHEMBL3401 O75469 Pregnane X receptor 87.27% 94.73%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.69% 97.28%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 86.41% 85.30%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.28% 92.62%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.39% 95.71%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.23% 89.34%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.15% 95.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.77% 95.56%
CHEMBL4208 P20618 Proteasome component C5 83.35% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.16% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.36% 95.50%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.62% 86.92%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 80.68% 95.64%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 80.22% 80.96%
CHEMBL2535 P11166 Glucose transporter 80.07% 98.75%

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.
Deguelia spruceana

Cross-Links

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PubChem 118984490
LOTUS LTS0249325
wikiData Q105142224