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[6-[2-(3,4-Dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[4-hydroxy-4-(hydroxymethyl)-3-methoxyoxolan-2-yl]oxymethyl]-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 14270b0b-26cf-4b38-b843-ff6afc78dec4
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[4-hydroxy-4-(hydroxymethyl)-3-methoxyoxolan-2-yl]oxymethyl]-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/C35H46O19/c1-16-25(42)26(43)27(44)33(51-16)54-30-28(45)32(48-10-9-18-4-7-20(38)22(40)12-18)52-23(13-49-34-31(47-2)35(46,14-36)15-50-34)29(30)53-24(41)8-5-17-3-6-19(37)21(39)11-17/h3-8,11-12,16,23,25-34,36-40,42-46H,9-10,13-15H2,1-2H3
InChI Key NYBPGKNJOODSEN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H46O19
Molecular Weight 770.70 g/mol
Exact Mass 770.26332923 g/mol
Topological Polar Surface Area (TPSA) 293.00 Ų
XlogP -1.70
Atomic LogP (AlogP) -1.90
H-Bond Acceptor 19
H-Bond Donor 10
Rotatable Bonds 14

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-[[4-hydroxy-4-(hydroxymethyl)-3-methoxyoxolan-2-yl]oxymethyl]-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 - 0.5481 54.81%
Caco-2 - 0.8947 89.47%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.9000 90.00%
Subcellular localzation Mitochondria 0.7869 78.69%
OATP2B1 inhibitior - 0.8640 86.40%
OATP1B1 inhibitior + 0.8683 86.83%
OATP1B3 inhibitior + 0.9445 94.45%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8874 88.74%
P-glycoprotein inhibitior + 0.6162 61.62%
P-glycoprotein substrate + 0.6423 64.23%
CYP3A4 substrate + 0.7117 71.17%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8736 87.36%
CYP3A4 inhibition - 0.8694 86.94%
CYP2C9 inhibition - 0.8402 84.02%
CYP2C19 inhibition - 0.8551 85.51%
CYP2D6 inhibition - 0.9046 90.46%
CYP1A2 inhibition - 0.8538 85.38%
CYP2C8 inhibition + 0.7989 79.89%
CYP inhibitory promiscuity - 0.8488 84.88%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6231 62.31%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9181 91.81%
Skin irritation - 0.7948 79.48%
Skin corrosion - 0.9442 94.42%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7339 73.39%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.8125 81.25%
skin sensitisation - 0.8344 83.44%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.9335 93.35%
Acute Oral Toxicity (c) III 0.5007 50.07%
Estrogen receptor binding + 0.7973 79.73%
Androgen receptor binding - 0.5750 57.50%
Thyroid receptor binding + 0.5449 54.49%
Glucocorticoid receptor binding + 0.6540 65.40%
Aromatase binding + 0.5596 55.96%
PPAR gamma + 0.7512 75.12%
Honey bee toxicity - 0.6461 64.61%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.8172 81.72%

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 99.93% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.50% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.16% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.75% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.52% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.80% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.78% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 91.90% 91.49%
CHEMBL226 P30542 Adenosine A1 receptor 91.23% 95.93%
CHEMBL2581 P07339 Cathepsin D 90.89% 98.95%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 90.20% 86.92%
CHEMBL4208 P20618 Proteasome component C5 89.70% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.68% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.49% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 86.92% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.28% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.98% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.91% 92.62%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.56% 92.94%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.27% 91.03%
CHEMBL3194 P02766 Transthyretin 81.22% 90.71%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.09% 96.95%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.03% 91.71%
CHEMBL3492 P49721 Proteasome Macropain subunit 80.65% 90.24%
CHEMBL5957 P21589 5'-nucleotidase 80.32% 97.78%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.29% 94.80%

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.
Forsythia viridissima

Cross-Links

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PubChem 162858808
LOTUS LTS0169061
wikiData Q105187437