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[4,5-Dihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]-2-(4-hydroxyphenoxy)tetrahydropyran-3-yl] 3,4,5-trihydroxybenzoate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID dd188dc1-7753-4fe4-83ec-65a0caa9283a
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name [4,5-dihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]-2-(4-hydroxyphenoxy)oxan-3-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1=CC(=CC=C1C(=O)OCC2C(C(C(C(O2)OC3=CC=C(C=C3)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O
SMILES (Isomeric) C1=CC(=CC=C1C(=O)OCC2C(C(C(C(O2)OC3=CC=C(C=C3)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O
InChI InChI=1S/C26H24O13/c27-14-3-1-12(2-4-14)24(34)36-11-19-21(32)22(33)23(26(38-19)37-16-7-5-15(28)6-8-16)39-25(35)13-9-17(29)20(31)18(30)10-13/h1-10,19,21-23,26-33H,11H2
InChI Key LIANLIDDEFJTSX-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C26H24O13
Molecular Weight 544.50 g/mol
Exact Mass 544.12169082 g/mol
Topological Polar Surface Area (TPSA) 213.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 1.12
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4,5-Dihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]-2-(4-hydroxyphenoxy)tetrahydropyran-3-yl] 3,4,5-trihydroxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7977 79.77%
Caco-2 - 0.8698 86.98%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.6685 66.85%
OATP2B1 inhibitior - 0.7034 70.34%
OATP1B1 inhibitior - 0.3378 33.78%
OATP1B3 inhibitior - 0.2136 21.36%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior - 0.4896 48.96%
P-glycoprotein inhibitior + 0.6716 67.16%
P-glycoprotein substrate - 0.8598 85.98%
CYP3A4 substrate + 0.5949 59.49%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8541 85.41%
CYP3A4 inhibition - 0.8723 87.23%
CYP2C9 inhibition - 0.7955 79.55%
CYP2C19 inhibition - 0.9121 91.21%
CYP2D6 inhibition - 0.9425 94.25%
CYP1A2 inhibition - 0.9315 93.15%
CYP2C8 inhibition + 0.7760 77.60%
CYP inhibitory promiscuity - 0.8531 85.31%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.7284 72.84%
Eye corrosion - 0.9931 99.31%
Eye irritation - 0.8544 85.44%
Skin irritation - 0.8454 84.54%
Skin corrosion - 0.9617 96.17%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3942 39.42%
Micronuclear + 0.6466 64.66%
Hepatotoxicity - 0.8769 87.69%
skin sensitisation - 0.8722 87.22%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.9570 95.70%
Acute Oral Toxicity (c) III 0.7395 73.95%
Estrogen receptor binding + 0.6996 69.96%
Androgen receptor binding + 0.7712 77.12%
Thyroid receptor binding + 0.5493 54.93%
Glucocorticoid receptor binding + 0.5726 57.26%
Aromatase binding - 0.6170 61.70%
PPAR gamma + 0.5815 58.15%
Honey bee toxicity - 0.8571 85.71%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6650 66.50%
Fish aquatic toxicity + 0.9129 91.29%

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 99.09% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.80% 91.49%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 97.31% 95.64%
CHEMBL3194 P02766 Transthyretin 95.45% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.01% 99.17%
CHEMBL4208 P20618 Proteasome component C5 94.15% 90.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 92.73% 83.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.97% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.20% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.81% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.40% 94.00%
CHEMBL226 P30542 Adenosine A1 receptor 90.33% 95.93%
CHEMBL3401 O75469 Pregnane X receptor 88.11% 94.73%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.96% 97.21%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.95% 95.17%
CHEMBL3437 Q16853 Amine oxidase, copper containing 86.74% 94.00%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 86.69% 83.57%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.38% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.80% 89.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.43% 85.31%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.93% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.82% 96.95%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 84.51% 85.00%
CHEMBL5255 O00206 Toll-like receptor 4 84.45% 92.50%
CHEMBL3891 P07384 Calpain 1 82.40% 93.04%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.48% 91.07%
CHEMBL2581 P07339 Cathepsin D 81.04% 98.95%

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.
Eugenia hyemalis

Cross-Links

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PubChem 71588695
LOTUS LTS0276447
wikiData Q105152094