[2-(6,6-dimethyl-2-oxo-3H-pyran-5-yl)-1-[4-(furan-3-yl)-4a,8-dimethyl-2-oxo-4,5-dihydro-1aH-oxireno[2,3-d]isochromen-8-yl]ethyl] acetate

Details

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Internal ID ffd449d6-82b1-4f6d-a671-2b49d3457eb4
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name [2-(6,6-dimethyl-2-oxo-3H-pyran-5-yl)-1-[4-(furan-3-yl)-4a,8-dimethyl-2-oxo-4,5-dihydro-1aH-oxireno[2,3-d]isochromen-8-yl]ethyl] acetate
SMILES (Canonical) CC(=O)OC(CC1=CCC(=O)OC1(C)C)C2(C=CCC3(C24C(O4)C(=O)OC3C5=COC=C5)C)C
SMILES (Isomeric) CC(=O)OC(CC1=CCC(=O)OC1(C)C)C2(C=CCC3(C24C(O4)C(=O)OC3C5=COC=C5)C)C
InChI InChI=1S/C26H30O8/c1-15(27)31-18(13-17-7-8-19(28)33-23(17,2)3)24(4)10-6-11-25(5)20(16-9-12-30-14-16)32-22(29)21-26(24,25)34-21/h6-7,9-10,12,14,18,20-21H,8,11,13H2,1-5H3
InChI Key MMNOQHDXBASUHG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H30O8
Molecular Weight 470.50 g/mol
Exact Mass 470.19406791 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 2.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-(6,6-dimethyl-2-oxo-3H-pyran-5-yl)-1-[4-(furan-3-yl)-4a,8-dimethyl-2-oxo-4,5-dihydro-1aH-oxireno[2,3-d]isochromen-8-yl]ethyl] 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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.68% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.58% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.38% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.55% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.15% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.36% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.05% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.29% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 85.24% 94.73%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.48% 95.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.21% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.03% 97.25%
CHEMBL255 P29275 Adenosine A2b receptor 80.44% 98.59%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.44% 95.89%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.32% 100.00%

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.
Carapa procera

Cross-Links

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PubChem 73821416
LOTUS LTS0025159
wikiData Q105167919