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[(2R,3R,4R,5R,6R)-4-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)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 459dc9f8-6689-42e8-859e-03cc792ab114
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2R,3R,4R,5R,6R)-4-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H42O19/c34-12-32(44)14-48-30(27(32)42)47-11-22-25(51-23(40)6-3-16-1-4-18(36)20(38)9-16)26(52-31-28(43)33(45,13-35)15-49-31)24(41)29(50-22)46-8-7-17-2-5-19(37)21(39)10-17/h1-6,9-10,22,24-31,34-39,41-45H,7-8,11-15H2/b6-3+/t22-,24-,25-,26-,27+,28+,29-,30-,31+,32-,33-/m1/s1
InChI Key ORKGRQIRNWXJMV-QGVHQPOCSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C33H42O19
Molecular Weight 742.70 g/mol
Exact Mass 742.23202911 g/mol
Topological Polar Surface Area (TPSA) 304.00 Ų
XlogP -1.90
Atomic LogP (AlogP) -2.94
H-Bond Acceptor 19
H-Bond Donor 11
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4R,5R,6R)-4-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)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 - 0.5483 54.83%
Caco-2 - 0.8937 89.37%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.7983 79.83%
OATP2B1 inhibitior - 0.8554 85.54%
OATP1B1 inhibitior + 0.8905 89.05%
OATP1B3 inhibitior + 0.9444 94.44%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8180 81.80%
P-glycoprotein inhibitior + 0.6548 65.48%
P-glycoprotein substrate - 0.5534 55.34%
CYP3A4 substrate + 0.6879 68.79%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.8638 86.38%
CYP3A4 inhibition - 0.8649 86.49%
CYP2C9 inhibition - 0.8401 84.01%
CYP2C19 inhibition - 0.8194 81.94%
CYP2D6 inhibition - 0.8693 86.93%
CYP1A2 inhibition - 0.8848 88.48%
CYP2C8 inhibition + 0.7321 73.21%
CYP inhibitory promiscuity - 0.8559 85.59%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6078 60.78%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.9069 90.69%
Skin irritation - 0.8114 81.14%
Skin corrosion - 0.9503 95.03%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7075 70.75%
Micronuclear - 0.6926 69.26%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.8143 81.43%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.8813 88.13%
Acute Oral Toxicity (c) III 0.6229 62.29%
Estrogen receptor binding + 0.7866 78.66%
Androgen receptor binding + 0.6038 60.38%
Thyroid receptor binding + 0.5276 52.76%
Glucocorticoid receptor binding + 0.5553 55.53%
Aromatase binding + 0.6111 61.11%
PPAR gamma + 0.7332 73.32%
Honey bee toxicity - 0.6664 66.64%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.8574 85.74%

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 99.85% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 97.12% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.78% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.92% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.85% 86.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 94.03% 86.92%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.03% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.49% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.14% 96.09%
CHEMBL3194 P02766 Transthyretin 89.73% 90.71%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.64% 96.95%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.12% 94.62%
CHEMBL1951 P21397 Monoamine oxidase A 87.08% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.85% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.68% 99.17%
CHEMBL4208 P20618 Proteasome component C5 85.41% 90.00%
CHEMBL2581 P07339 Cathepsin D 84.70% 98.95%
CHEMBL4581 P52732 Kinesin-like protein 1 84.05% 93.18%
CHEMBL3401 O75469 Pregnane X receptor 83.69% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.55% 95.89%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 83.29% 96.37%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.96% 94.33%
CHEMBL340 P08684 Cytochrome P450 3A4 81.50% 91.19%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.34% 97.28%

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.
Retzia capensis

Cross-Links

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PubChem 102581195
LOTUS LTS0036460
wikiData Q105198008