3-Methylellagic acid 8-rhamnoside

Details

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Internal ID 1c4c2d1b-9c63-49f6-ba7f-6608a241e28b
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 6,13-dihydroxy-7-methoxy-14-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
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)O
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)O
InChI InChI=1S/C21H18O12/c1-5-12(24)13(25)14(26)21(30-5)33-16-9(23)4-7-11-10-6(20(28)32-18(11)16)3-8(22)15(29-2)17(10)31-19(7)27/h3-5,12-14,21-26H,1-2H3
InChI Key UNIJYMVRSKZTJI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H18O12
Molecular Weight 462.40 g/mol
Exact Mass 462.07982601 g/mol
Topological Polar Surface Area (TPSA) 181.00 Ų
XlogP 0.10

Synonyms

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CHEBI:191529
6,13-dihydroxy-7-methoxy-14-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

2D Structure

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2D Structure of 3-Methylellagic acid 8-rhamnoside

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 99.52% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.23% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 94.83% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.72% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.92% 95.56%
CHEMBL2581 P07339 Cathepsin D 89.81% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.44% 86.33%
CHEMBL2535 P11166 Glucose transporter 87.00% 98.75%
CHEMBL3401 O75469 Pregnane X receptor 86.87% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.28% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.69% 85.14%

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 73157208
LOTUS LTS0167747
wikiData Q105275990