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[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)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 2db44879-be09-4aa0-b9ad-7e48c445d75e
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H46O20/c1-48-21-11-15(3-6-18(21)38)4-7-24(41)50-14-23-27(44)31(54-34-30(47)28(45)26(43)22(12-36)52-34)32(55-33-29(46)25(42)20(40)13-51-33)35(53-23)49-9-8-16-2-5-17(37)19(39)10-16/h2-7,10-11,20,22-23,25-40,42-47H,8-9,12-14H2,1H3/b7-4+/t20-,22-,23-,25-,26-,27-,28+,29+,30-,31+,32-,33-,34+,35-/m1/s1
InChI Key OCSRFYYLDUASCY-WVTGFULCSA-N
Popularity 2 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) 313.00 Ų
XlogP -2.20
Atomic LogP (AlogP) -3.28
H-Bond Acceptor 20
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,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)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 - 0.7127 71.27%
Caco-2 - 0.8956 89.56%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.6659 66.59%
OATP2B1 inhibitior - 0.8599 85.99%
OATP1B1 inhibitior + 0.8528 85.28%
OATP1B3 inhibitior + 0.9635 96.35%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7941 79.41%
P-glycoprotein inhibitior + 0.6022 60.22%
P-glycoprotein substrate + 0.5158 51.58%
CYP3A4 substrate + 0.6924 69.24%
CYP2C9 substrate - 0.8023 80.23%
CYP2D6 substrate - 0.8521 85.21%
CYP3A4 inhibition - 0.9175 91.75%
CYP2C9 inhibition - 0.8681 86.81%
CYP2C19 inhibition - 0.9075 90.75%
CYP2D6 inhibition - 0.8956 89.56%
CYP1A2 inhibition - 0.8992 89.92%
CYP2C8 inhibition + 0.7821 78.21%
CYP inhibitory promiscuity - 0.8662 86.62%
UGT catelyzed + 0.6362 63.62%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6754 67.54%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9143 91.43%
Skin irritation - 0.8182 81.82%
Skin corrosion - 0.9510 95.10%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7061 70.61%
Micronuclear - 0.6367 63.67%
Hepatotoxicity - 0.9250 92.50%
skin sensitisation - 0.8527 85.27%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity - 0.9756 97.56%
Acute Oral Toxicity (c) III 0.7995 79.95%
Estrogen receptor binding + 0.7995 79.95%
Androgen receptor binding - 0.5907 59.07%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.5521 55.21%
Aromatase binding + 0.5239 52.39%
PPAR gamma + 0.7241 72.41%
Honey bee toxicity - 0.6937 69.37%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity - 0.4350 43.50%

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 99.75% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.39% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.49% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 97.22% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.67% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.64% 99.17%
CHEMBL1951 P21397 Monoamine oxidase A 93.27% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.09% 89.00%
CHEMBL3194 P02766 Transthyretin 91.57% 90.71%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.74% 86.92%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.07% 97.09%
CHEMBL4208 P20618 Proteasome component C5 86.86% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.77% 95.56%
CHEMBL2581 P07339 Cathepsin D 86.27% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.90% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 85.16% 95.93%
CHEMBL3401 O75469 Pregnane X receptor 84.70% 94.73%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.19% 90.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.17% 92.62%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.09% 96.61%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 82.56% 80.78%

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.
Veronica thomsonii

Cross-Links

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PubChem 101500013
LOTUS LTS0047555
wikiData Q105189552