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[6-[2-(3,4-Dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]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 3f2448b6-2fd3-4eac-b9a9-5f0ab50f3241
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name [6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)C=CC4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)C=CC4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O
InChI InChI=1S/C35H46O20/c1-14-24(41)27(44)29(46)34(51-14)55-32-26(43)22(54-33(31(32)48)49-9-8-16-2-5-17(37)18(38)10-16)13-50-23(40)7-4-15-3-6-20(19(39)11-15)52-35-30(47)28(45)25(42)21(12-36)53-35/h2-7,10-11,14,21-22,24-39,41-48H,8-9,12-13H2,1H3
InChI Key NZPAYFATRXWJOI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H46O20
Molecular Weight 786.70 g/mol
Exact Mass 786.25824385 g/mol
Topological Polar Surface Area (TPSA) 324.00 Ų
XlogP -2.30
Atomic LogP (AlogP) -3.54
H-Bond Acceptor 20
H-Bond Donor 12
Rotatable Bonds 13

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]-3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]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 - 0.7512 75.12%
Caco-2 - 0.8866 88.66%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Mitochondria 0.7836 78.36%
OATP2B1 inhibitior - 0.8599 85.99%
OATP1B1 inhibitior + 0.8729 87.29%
OATP1B3 inhibitior + 0.9632 96.32%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9109 91.09%
P-glycoprotein inhibitior + 0.6331 63.31%
P-glycoprotein substrate + 0.5056 50.56%
CYP3A4 substrate + 0.6708 67.08%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8696 86.96%
CYP3A4 inhibition - 0.9295 92.95%
CYP2C9 inhibition - 0.7548 75.48%
CYP2C19 inhibition - 0.8660 86.60%
CYP2D6 inhibition - 0.9109 91.09%
CYP1A2 inhibition - 0.8666 86.66%
CYP2C8 inhibition + 0.7633 76.33%
CYP inhibitory promiscuity - 0.7002 70.02%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6737 67.37%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.9063 90.63%
Skin irritation - 0.8386 83.86%
Skin corrosion - 0.9560 95.60%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7206 72.06%
Micronuclear - 0.6567 65.67%
Hepatotoxicity - 0.9375 93.75%
skin sensitisation - 0.8442 84.42%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity - 0.7375 73.75%
Nephrotoxicity - 0.9380 93.80%
Acute Oral Toxicity (c) III 0.7702 77.02%
Estrogen receptor binding + 0.7881 78.81%
Androgen receptor binding - 0.6661 66.61%
Thyroid receptor binding + 0.5586 55.86%
Glucocorticoid receptor binding + 0.6080 60.80%
Aromatase binding + 0.5228 52.28%
PPAR gamma + 0.7239 72.39%
Honey bee toxicity - 0.6771 67.71%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.7970 79.70%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.55% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.18% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.89% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.19% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.72% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.68% 89.00%
CHEMBL3194 P02766 Transthyretin 95.38% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.95% 99.17%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 92.48% 86.92%
CHEMBL3401 O75469 Pregnane X receptor 91.03% 94.73%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 90.55% 80.78%
CHEMBL2581 P07339 Cathepsin D 88.84% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.49% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.38% 95.89%
CHEMBL4208 P20618 Proteasome component C5 82.90% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.50% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.01% 96.95%

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.
Verbascum thapsus

Cross-Links

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PubChem 162935656
LOTUS LTS0272197
wikiData Q105188356