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[6-[2-(3,4-Dihydroxyphenyl)ethoxy]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 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 2daa8a56-e86e-41b0-a3f8-fdb582266425
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H52O24/c1-18-31(54)33(56)35(58)42(62-18)66-38-37(60)41(61-13-12-21-4-9-24(48)27(51)16-21)67-40(39(38)64-29(52)10-5-19-2-7-22(46)25(49)14-19)44(68-43-36(59)34(57)32(55)28(17-45)63-43)65-30(53)11-6-20-3-8-23(47)26(50)15-20/h2-11,14-16,18,28,31-51,54-60H,12-13,17H2,1H3
InChI Key ZUGAHUIFXWRTNA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H52O24
Molecular Weight 964.90 g/mol
Exact Mass 964.28485252 g/mol
Topological Polar Surface Area (TPSA) 391.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -2.20
H-Bond Acceptor 24
H-Bond Donor 14
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[2-(3,4-Dihydroxyphenyl)ethoxy]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 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 - 0.8261 82.61%
Caco-2 - 0.8867 88.67%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.9000 90.00%
Subcellular localzation Mitochondria 0.7486 74.86%
OATP2B1 inhibitior - 0.8586 85.86%
OATP1B1 inhibitior + 0.8594 85.94%
OATP1B3 inhibitior + 0.9585 95.85%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8662 86.62%
P-glycoprotein inhibitior + 0.6475 64.75%
P-glycoprotein substrate + 0.5559 55.59%
CYP3A4 substrate + 0.6878 68.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8665 86.65%
CYP3A4 inhibition - 0.9027 90.27%
CYP2C9 inhibition - 0.7221 72.21%
CYP2C19 inhibition - 0.8670 86.70%
CYP2D6 inhibition - 0.9292 92.92%
CYP1A2 inhibition - 0.8688 86.88%
CYP2C8 inhibition + 0.7410 74.10%
CYP inhibitory promiscuity - 0.8342 83.42%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6796 67.96%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9070 90.70%
Skin irritation - 0.8508 85.08%
Skin corrosion - 0.9492 94.92%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7515 75.15%
Micronuclear - 0.6467 64.67%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.8649 86.49%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.6111 61.11%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.9430 94.30%
Acute Oral Toxicity (c) III 0.7500 75.00%
Estrogen receptor binding + 0.7767 77.67%
Androgen receptor binding - 0.6308 63.08%
Thyroid receptor binding + 0.5403 54.03%
Glucocorticoid receptor binding - 0.4690 46.90%
Aromatase binding - 0.5220 52.20%
PPAR gamma + 0.7214 72.14%
Honey bee toxicity - 0.6074 60.74%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.8535 85.35%

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 96.95% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 96.07% 91.49%
CHEMBL2581 P07339 Cathepsin D 95.83% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.64% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.42% 96.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 95.25% 86.92%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.60% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.52% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 94.46% 94.73%
CHEMBL3194 P02766 Transthyretin 89.56% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.36% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.24% 97.36%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 85.69% 96.37%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.78% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.84% 99.15%
CHEMBL226 P30542 Adenosine A1 receptor 81.06% 95.93%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.62% 96.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.62% 90.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.62% 95.50%

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.
Echinacea pallida

Cross-Links

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PubChem 162996918
LOTUS LTS0033876
wikiData Q105383633