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[(2R,3R,4S,5R,6S)-3-hydroxy-6-(4-hydroxy-3-methoxyphenoxy)-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 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 05a420ac-1ddd-4097-a7c2-d88698e9ff92
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name [(2R,3R,4S,5R,6S)-3-hydroxy-6-(4-hydroxy-3-methoxyphenoxy)-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H30O20/c1-49-23-10-15(2-3-16(23)35)51-34-30(54-33(48)14-8-21(40)27(44)22(41)9-14)29(53-32(47)13-6-19(38)26(43)20(39)7-13)28(45)24(52-34)11-50-31(46)12-4-17(36)25(42)18(37)5-12/h2-10,24,28-30,34-45H,11H2,1H3/t24-,28-,29+,30-,34-/m1/s1
InChI Key WXUZQLPAFXKZDX-OYYDIXIQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H30O20
Molecular Weight 758.60 g/mol
Exact Mass 758.13304334 g/mol
Topological Polar Surface Area (TPSA) 329.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 1.52
H-Bond Acceptor 20
H-Bond Donor 11
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4S,5R,6S)-3-hydroxy-6-(4-hydroxy-3-methoxyphenoxy)-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 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 - 0.5771 57.71%
Caco-2 - 0.8713 87.13%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6950 69.50%
OATP2B1 inhibitior - 0.8519 85.19%
OATP1B1 inhibitior + 0.6974 69.74%
OATP1B3 inhibitior + 0.7927 79.27%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.9222 92.22%
P-glycoprotein inhibitior + 0.7584 75.84%
P-glycoprotein substrate - 0.7982 79.82%
CYP3A4 substrate + 0.6187 61.87%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8369 83.69%
CYP3A4 inhibition - 0.9019 90.19%
CYP2C9 inhibition - 0.8588 85.88%
CYP2C19 inhibition - 0.8966 89.66%
CYP2D6 inhibition - 0.9561 95.61%
CYP1A2 inhibition - 0.8639 86.39%
CYP2C8 inhibition + 0.7185 71.85%
CYP inhibitory promiscuity - 0.8557 85.57%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.7452 74.52%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.8799 87.99%
Skin irritation - 0.8479 84.79%
Skin corrosion - 0.9494 94.94%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8269 82.69%
Micronuclear + 0.6966 69.66%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.8987 89.87%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity - 0.6375 63.75%
Nephrotoxicity - 0.9355 93.55%
Acute Oral Toxicity (c) III 0.8218 82.18%
Estrogen receptor binding + 0.7672 76.72%
Androgen receptor binding + 0.6505 65.05%
Thyroid receptor binding + 0.5444 54.44%
Glucocorticoid receptor binding + 0.6728 67.28%
Aromatase binding - 0.5366 53.66%
PPAR gamma + 0.6792 67.92%
Honey bee toxicity - 0.8863 88.63%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5949 59.49%
Fish aquatic toxicity + 0.8358 83.58%

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 99.32% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.11% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 96.51% 91.49%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.65% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.06% 94.00%
CHEMBL4208 P20618 Proteasome component C5 93.03% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.02% 86.33%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 91.81% 83.00%
CHEMBL3194 P02766 Transthyretin 89.93% 90.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.10% 96.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.38% 99.15%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.04% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.76% 92.62%
CHEMBL3401 O75469 Pregnane X receptor 85.87% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.65% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.87% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.53% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 82.48% 92.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.21% 90.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.94% 91.07%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.88% 94.42%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 80.58% 95.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.54% 96.95%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 80.13% 95.64%

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.
Mallotus japonicus

Cross-Links

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PubChem 163066032
LOTUS LTS0187356
wikiData Q105314971