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


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
Popularity 1 reference in papers

Physical and Chemical Properties

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


There are no found synonyms.

2D Structure

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


ADMET Properties (via admetSAR 2)

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 99.81% 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

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


PubChem 118984490
LOTUS LTS0249325
wikiData Q105142224