[2-[6-(Benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 2-hydroxybenzoate

Details

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Internal ID 8dba7c50-d3b7-42b5-b57e-69a440740b1f
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name [2-[6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 2-hydroxybenzoate
SMILES (Canonical) C1=CC=C(C=C1)C(=O)OCC2C(C(C(C(O2)OC3=C(C=C(C=C3)O)COC(=O)C4=CC=CC=C4O)O)O)O
SMILES (Isomeric) C1=CC=C(C=C1)C(=O)OCC2C(C(C(C(O2)OC3=C(C=C(C=C3)O)COC(=O)C4=CC=CC=C4O)O)O)O
InChI InChI=1S/C27H26O11/c28-17-10-11-20(16(12-17)13-35-26(34)18-8-4-5-9-19(18)29)37-27-24(32)23(31)22(30)21(38-27)14-36-25(33)15-6-2-1-3-7-15/h1-12,21-24,27-32H,13-14H2
InChI Key VFIRGCIMGONIHP-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C27H26O11
Molecular Weight 526.50 g/mol
Exact Mass 526.14751164 g/mol
Topological Polar Surface Area (TPSA) 172.00 Ų
XlogP 2.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[6-(Benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 2-hydroxybenzoate

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 95.87% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.92% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.49% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.79% 99.17%
CHEMBL2581 P07339 Cathepsin D 91.17% 98.95%
CHEMBL2535 P11166 Glucose transporter 90.51% 98.75%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 89.09% 83.00%
CHEMBL3891 P07384 Calpain 1 88.03% 93.04%
CHEMBL3194 P02766 Transthyretin 86.54% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 86.16% 94.73%
CHEMBL1951 P21397 Monoamine oxidase A 85.91% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.29% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.66% 94.62%
CHEMBL4208 P20618 Proteasome component C5 83.91% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.01% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.91% 95.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.63% 97.36%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.65% 94.00%

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.
Itoa orientalis

Cross-Links

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PubChem 75049621
LOTUS LTS0069702
wikiData Q105285316