3-Methylellagic acid 8-(4-acetylrhamnoside)

Details

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Internal ID 3b83824f-f7f5-4145-93e2-bd1a17049406
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [6-[(6,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate
SMILES (Canonical) CC1C(C(C(C(O1)OC2=C(C=C3C4=C2OC(=O)C5=CC(=C(C(=C54)OC3=O)OC)O)O)O)O)OC(=O)C
SMILES (Isomeric) CC1C(C(C(C(O1)OC2=C(C=C3C4=C2OC(=O)C5=CC(=C(C(=C54)OC3=O)OC)O)O)O)O)OC(=O)C
InChI InChI=1S/C23H20O13/c1-6-16(33-7(2)24)14(27)15(28)23(32-6)36-18-11(26)5-9-13-12-8(22(30)35-20(13)18)4-10(25)17(31-3)19(12)34-21(9)29/h4-6,14-16,23,25-28H,1-3H3
InChI Key BQACUXSQZVEJCN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H20O13
Molecular Weight 504.40 g/mol
Exact Mass 504.09039069 g/mol
Topological Polar Surface Area (TPSA) 188.00 Ų
XlogP 0.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-Methylellagic acid 8-(4-acetylrhamnoside)

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 99.58% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.94% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.03% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.49% 85.14%
CHEMBL2581 P07339 Cathepsin D 92.38% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 91.76% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.36% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.97% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.79% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 84.42% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.59% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 82.57% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.52% 94.45%
CHEMBL2535 P11166 Glucose transporter 81.35% 98.75%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.50% 94.42%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.26% 94.80%

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.
Eucalyptus globulus

Cross-Links

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PubChem 73746308
LOTUS LTS0115470
wikiData Q104944236