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[4-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S)-4-[(3,4-dimethoxybenzoyl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]methyl 3,4-dimethoxybenzoate

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 c25c1b0d-5b5d-4eb5-bd2f-02a21071bb53
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [4-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S)-4-[(3,4-dimethoxybenzoyl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]methyl 3,4-dimethoxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H44O18/c1-45-22-10-7-20(13-26(22)48-4)33(42)50-15-19-6-9-24(25(12-19)47-3)54-35-31(40)30(39)29(38)28(55-35)16-51-36-32(41)37(44,18-53-36)17-52-34(43)21-8-11-23(46-2)27(14-21)49-5/h6-14,28-32,35-36,38-41,44H,15-18H2,1-5H3/t28-,29-,30+,31-,32+,35-,36-,37-/m1/s1
InChI Key NFUXKMNPXOYFNF-RXNSQNOXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H44O18
Molecular Weight 776.70 g/mol
Exact Mass 776.25276455 g/mol
Topological Polar Surface Area (TPSA) 237.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 0.59
H-Bond Acceptor 18
H-Bond Donor 5
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S)-4-[(3,4-dimethoxybenzoyl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]methyl 3,4-dimethoxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6424 64.24%
Caco-2 - 0.8660 86.60%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7000 70.00%
OATP2B1 inhibitior - 0.5791 57.91%
OATP1B1 inhibitior + 0.8947 89.47%
OATP1B3 inhibitior + 0.9271 92.71%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8892 88.92%
P-glycoprotein inhibitior + 0.7653 76.53%
P-glycoprotein substrate + 0.5589 55.89%
CYP3A4 substrate + 0.6747 67.47%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8469 84.69%
CYP3A4 inhibition - 0.9080 90.80%
CYP2C9 inhibition - 0.8621 86.21%
CYP2C19 inhibition - 0.8751 87.51%
CYP2D6 inhibition - 0.9349 93.49%
CYP1A2 inhibition - 0.8602 86.02%
CYP2C8 inhibition + 0.8383 83.83%
CYP inhibitory promiscuity - 0.8895 88.95%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6115 61.15%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9129 91.29%
Skin irritation - 0.8503 85.03%
Skin corrosion - 0.9513 95.13%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4012 40.12%
Micronuclear - 0.5052 50.52%
Hepatotoxicity - 0.7458 74.58%
skin sensitisation - 0.8547 85.47%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.8709 87.09%
Acute Oral Toxicity (c) III 0.6332 63.32%
Estrogen receptor binding + 0.8290 82.90%
Androgen receptor binding + 0.6041 60.41%
Thyroid receptor binding + 0.5404 54.04%
Glucocorticoid receptor binding + 0.7254 72.54%
Aromatase binding + 0.6331 63.31%
PPAR gamma + 0.7496 74.96%
Honey bee toxicity - 0.7722 77.22%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5966 59.66%
Fish aquatic toxicity + 0.8831 88.31%

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 97.64% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.77% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.07% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.89% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.66% 94.00%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 91.61% 96.69%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.65% 92.94%
CHEMBL2581 P07339 Cathepsin D 90.25% 98.95%
CHEMBL2535 P11166 Glucose transporter 90.02% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.48% 95.89%
CHEMBL4208 P20618 Proteasome component C5 88.22% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.76% 97.09%
CHEMBL220 P22303 Acetylcholinesterase 87.72% 94.45%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.01% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.98% 89.00%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 85.94% 85.49%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.71% 95.89%
CHEMBL2179 P04062 Beta-glucocerebrosidase 84.40% 85.31%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 83.56% 89.44%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.46% 94.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.07% 96.90%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.70% 97.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.96% 96.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.67% 96.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.52% 92.62%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 11505979
LOTUS LTS0112383
wikiData Q105178702