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[6-[2-(3,4-Dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-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 d32f28f7-1f96-4ad2-a1f2-05fcb83a0a8e
Taxonomy Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
IUPAC Name [6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical) COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3C(C(OC(C3OC(=O)C=CC4=CC(=C(C=C4)O)O)CO)OCCC5=CC(=C(C=C5)O)O)O)O)O)O
SMILES (Isomeric) COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3C(C(OC(C3OC(=O)C=CC4=CC(=C(C=C4)O)O)CO)OCCC5=CC(=C(C=C5)O)O)O)O)O)O
InChI InChI=1S/C40H46O20/c1-53-26-15-21(16-27(54-2)32(26)48)6-9-30(46)56-18-29-33(49)34(50)35(51)40(58-29)60-38-36(52)39(55-12-11-20-4-8-23(43)25(45)14-20)57-28(17-41)37(38)59-31(47)10-5-19-3-7-22(42)24(44)13-19/h3-10,13-16,28-29,33-45,48-52H,11-12,17-18H2,1-2H3
InChI Key RSBQDFPUDMBHLI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H46O20
Molecular Weight 846.80 g/mol
Exact Mass 846.25824385 g/mol
Topological Polar Surface Area (TPSA) 310.00 Ų
XlogP 0.70
Atomic LogP (AlogP) -0.06
H-Bond Acceptor 20
H-Bond Donor 10
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]-5-hydroxy-2-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-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 - 0.8292 82.92%
Caco-2 - 0.8800 88.00%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.6731 67.31%
OATP2B1 inhibitior - 0.8602 86.02%
OATP1B1 inhibitior + 0.8365 83.65%
OATP1B3 inhibitior + 0.9579 95.79%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8393 83.93%
P-glycoprotein inhibitior + 0.7120 71.20%
P-glycoprotein substrate - 0.5143 51.43%
CYP3A4 substrate + 0.6868 68.68%
CYP2C9 substrate - 0.8023 80.23%
CYP2D6 substrate - 0.8521 85.21%
CYP3A4 inhibition - 0.8735 87.35%
CYP2C9 inhibition - 0.7614 76.14%
CYP2C19 inhibition - 0.8655 86.55%
CYP2D6 inhibition - 0.9216 92.16%
CYP1A2 inhibition - 0.8798 87.98%
CYP2C8 inhibition + 0.8087 80.87%
CYP inhibitory promiscuity - 0.8607 86.07%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.7166 71.66%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9037 90.37%
Skin irritation - 0.8541 85.41%
Skin corrosion - 0.9507 95.07%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6501 65.01%
Micronuclear - 0.6467 64.67%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.8738 87.38%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.9627 96.27%
Acute Oral Toxicity (c) III 0.7664 76.64%
Estrogen receptor binding + 0.7794 77.94%
Androgen receptor binding - 0.4937 49.37%
Thyroid receptor binding + 0.5340 53.40%
Glucocorticoid receptor binding + 0.5715 57.15%
Aromatase binding + 0.5621 56.21%
PPAR gamma + 0.7228 72.28%
Honey bee toxicity - 0.6585 65.85%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.7848 78.48%

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 99.67% 91.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 97.57% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.48% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.99% 86.33%
CHEMBL3194 P02766 Transthyretin 95.51% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.83% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.44% 99.17%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 92.39% 86.92%
CHEMBL3401 O75469 Pregnane X receptor 91.74% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.47% 94.45%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 86.92% 80.78%
CHEMBL2581 P07339 Cathepsin D 85.96% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.84% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 84.59% 91.49%
CHEMBL5255 O00206 Toll-like receptor 4 82.65% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.90% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.68% 94.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.97% 92.62%

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.
Digitalis lanata

Cross-Links

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PubChem 162911937
LOTUS LTS0011345
wikiData Q105244526