[2-Hydroxy-4-[(7-methoxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl]methyl acetate

Details

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Internal ID 439dcda6-0922-4eb5-a9c7-c8d974e71eb7
Taxonomy Organoheterocyclic compounds > Benzodioxoles
IUPAC Name [2-hydroxy-4-[(7-methoxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl]methyl acetate
SMILES (Canonical) CC(=O)OCC1C(COC1O)C(C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC
SMILES (Isomeric) CC(=O)OCC1C(COC1O)C(C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC
InChI InChI=1S/C25H30O10/c1-13(26)32-11-17-16(10-33-25(17)27)22(14-6-18(28-2)23(31-5)19(7-14)29-3)15-8-20(30-4)24-21(9-15)34-12-35-24/h6-9,16-17,22,25,27H,10-12H2,1-5H3
InChI Key XQRMLHXAJPOICH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H30O10
Molecular Weight 490.50 g/mol
Exact Mass 490.18389715 g/mol
Topological Polar Surface Area (TPSA) 111.00 Ų
XlogP 2.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-Hydroxy-4-[(7-methoxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl]methyl 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 98.86% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 97.77% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.47% 91.11%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 95.68% 94.80%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 93.02% 97.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.78% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.57% 96.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.11% 92.62%
CHEMBL2413 P32246 C-C chemokine receptor type 1 91.09% 89.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.06% 89.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.16% 98.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.50% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.42% 99.17%
CHEMBL2581 P07339 Cathepsin D 88.37% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.62% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 86.93% 91.19%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.92% 89.62%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.00% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.28% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.63% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.54% 97.25%
CHEMBL2535 P11166 Glucose transporter 81.50% 98.75%
CHEMBL4208 P20618 Proteasome component C5 81.21% 90.00%
CHEMBL5028 O14672 ADAM10 81.06% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.01% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.48% 96.95%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 80.16% 80.96%

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.
Peperomia heyneana

Cross-Links

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PubChem 163047558
LOTUS LTS0104196
wikiData Q105340002