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[(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-2-methoxyphenoxy]oxan-2-yl]methoxy]oxolan-3-yl]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 d6a31ab5-73e3-4b1e-bd70-fff5acbe1032
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-2-methoxyphenoxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 3,4-dimethoxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H44O18/c1-47-24-11-8-22(15-28(24)50-4)35(45)53-18-38(46)19-54-37(34(38)44)52-17-29-31(41)32(42)33(43)36(56-29)55-25-10-6-21(14-27(25)49-3)16-51-30(40)12-7-20-5-9-23(39)26(13-20)48-2/h5-15,29,31-34,36-37,39,41-44,46H,16-19H2,1-4H3/b12-7+/t29-,31-,32+,33-,34+,36-,37-,38-/m1/s1
InChI Key WPKHZSLKVWDAJR-FVKGPUOQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C38H44O18
Molecular Weight 788.70 g/mol
Exact Mass 788.25276455 g/mol
Topological Polar Surface Area (TPSA) 248.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 0.69
H-Bond Acceptor 18
H-Bond Donor 6
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-2-methoxyphenoxy]oxan-2-yl]methoxy]oxolan-3-yl]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 - 0.5327 53.27%
Caco-2 - 0.8739 87.39%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.6811 68.11%
OATP2B1 inhibitior - 0.7174 71.74%
OATP1B1 inhibitior + 0.8699 86.99%
OATP1B3 inhibitior + 0.9344 93.44%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8569 85.69%
P-glycoprotein inhibitior + 0.7522 75.22%
P-glycoprotein substrate + 0.6396 63.96%
CYP3A4 substrate + 0.7061 70.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8620 86.20%
CYP3A4 inhibition - 0.8892 88.92%
CYP2C9 inhibition - 0.8469 84.69%
CYP2C19 inhibition - 0.8595 85.95%
CYP2D6 inhibition - 0.9207 92.07%
CYP1A2 inhibition - 0.8700 87.00%
CYP2C8 inhibition + 0.8988 89.88%
CYP inhibitory promiscuity - 0.8511 85.11%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5876 58.76%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9125 91.25%
Skin irritation - 0.8331 83.31%
Skin corrosion - 0.9452 94.52%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6542 65.42%
Micronuclear + 0.5048 50.48%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.8039 80.39%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.9405 94.05%
Acute Oral Toxicity (c) III 0.5838 58.38%
Estrogen receptor binding + 0.8253 82.53%
Androgen receptor binding + 0.6638 66.38%
Thyroid receptor binding + 0.5595 55.95%
Glucocorticoid receptor binding + 0.7128 71.28%
Aromatase binding + 0.6093 60.93%
PPAR gamma + 0.7199 71.99%
Honey bee toxicity - 0.7231 72.31%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5034 50.34%
Fish aquatic toxicity + 0.9469 94.69%

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 99.30% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.29% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.21% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 95.70% 92.94%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.44% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.28% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.90% 96.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 93.29% 85.31%
CHEMBL3194 P02766 Transthyretin 91.64% 90.71%
CHEMBL1951 P21397 Monoamine oxidase A 91.61% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.57% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.54% 95.89%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 90.74% 96.69%
CHEMBL4208 P20618 Proteasome component C5 89.90% 90.00%
CHEMBL2535 P11166 Glucose transporter 88.31% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.48% 95.56%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 87.24% 89.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.83% 94.45%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.79% 96.90%
CHEMBL2581 P07339 Cathepsin D 82.92% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.65% 92.62%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.03% 95.83%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.34% 97.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.90% 96.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.28% 95.50%

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 11593011
LOTUS LTS0172435
wikiData Q105310004