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[(2R,3R,4R,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

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 ef488119-1b46-44b8-9aa3-a94484906295
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2R,3R,4R,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H48O19/c1-17-26(41)27(42)28(43)34(52-17)55-31-29(44)33(49-11-10-19-5-8-22(47-2)21(39)12-19)53-24(14-50-35-32(45)36(46,15-37)16-51-35)30(31)54-25(40)9-6-18-4-7-20(38)23(13-18)48-3/h4-9,12-13,17,24,26-35,37-39,41-46H,10-11,14-16H2,1-3H3/b9-6-/t17-,24+,26-,27+,28+,29+,30+,31+,32-,33+,34-,35-,36+/m0/s1
InChI Key WTPBQEGQIMLUIK-XXTCIZANSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H48O19
Molecular Weight 784.80 g/mol
Exact Mass 784.27897930 g/mol
Topological Polar Surface Area (TPSA) 282.00 Ų
XlogP -1.10
Atomic LogP (AlogP) -1.94
H-Bond Acceptor 19
H-Bond Donor 9
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4R,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5126 51.26%
Caco-2 - 0.8920 89.20%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Mitochondria 0.7723 77.23%
OATP2B1 inhibitior - 0.8649 86.49%
OATP1B1 inhibitior + 0.8692 86.92%
OATP1B3 inhibitior + 0.9437 94.37%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8636 86.36%
P-glycoprotein inhibitior + 0.6548 65.48%
P-glycoprotein substrate + 0.6849 68.49%
CYP3A4 substrate + 0.7135 71.35%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8663 86.63%
CYP3A4 inhibition - 0.8969 89.69%
CYP2C9 inhibition - 0.8471 84.71%
CYP2C19 inhibition - 0.8641 86.41%
CYP2D6 inhibition - 0.9094 90.94%
CYP1A2 inhibition - 0.8670 86.70%
CYP2C8 inhibition + 0.8298 82.98%
CYP inhibitory promiscuity - 0.8359 83.59%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6132 61.32%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9189 91.89%
Skin irritation - 0.8071 80.71%
Skin corrosion - 0.9478 94.78%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7820 78.20%
Micronuclear - 0.6926 69.26%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.8441 84.41%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.9440 94.40%
Acute Oral Toxicity (c) III 0.5364 53.64%
Estrogen receptor binding + 0.8168 81.68%
Androgen receptor binding - 0.5377 53.77%
Thyroid receptor binding + 0.5545 55.45%
Glucocorticoid receptor binding + 0.7016 70.16%
Aromatase binding + 0.5466 54.66%
PPAR gamma + 0.7546 75.46%
Honey bee toxicity - 0.6712 67.12%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.8073 80.73%

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 99.76% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.68% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.88% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.75% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.59% 89.00%
CHEMBL4302 P08183 P-glycoprotein 1 93.88% 92.98%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 92.27% 86.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.78% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.72% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.46% 92.94%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.34% 99.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.96% 97.36%
CHEMBL3194 P02766 Transthyretin 88.85% 90.71%
CHEMBL1951 P21397 Monoamine oxidase A 88.39% 91.49%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.06% 96.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.94% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.34% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.49% 95.89%
CHEMBL4208 P20618 Proteasome component C5 86.44% 90.00%
CHEMBL226 P30542 Adenosine A1 receptor 86.22% 95.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.35% 95.89%
CHEMBL2581 P07339 Cathepsin D 84.03% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.41% 92.62%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.38% 96.90%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.48% 94.33%
CHEMBL3401 O75469 Pregnane X receptor 81.00% 94.73%
CHEMBL4581 P52732 Kinesin-like protein 1 80.71% 93.18%
CHEMBL340 P08684 Cytochrome P450 3A4 80.44% 91.19%

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.
Betonica officinalis

Cross-Links

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PubChem 163187053
LOTUS LTS0184797
wikiData Q105312692