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[(2R,3R,4S,5R,6R)-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-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-3-yl] (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 7665d731-698b-4af9-a757-376898257ac4
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2R,3R,4S,5R,6R)-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-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-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H48O20/c1-48-21-7-4-17(11-19(21)40)9-10-50-36-33(56-34-29(46)26(43)20(41)15-51-34)32(55-35-30(47)28(45)27(44)23(13-37)52-35)31(24(14-38)53-36)54-25(42)8-5-16-3-6-18(39)22(12-16)49-2/h3-8,11-12,20,23-24,26-41,43-47H,9-10,13-15H2,1-2H3/b8-5+/t20-,23-,24-,26-,27-,28+,29+,30-,31-,32+,33-,34-,35+,36-/m1/s1
InChI Key YWRJHQARRGBUJB-LJHYTHBCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H48O20
Molecular Weight 800.80 g/mol
Exact Mass 800.27389392 g/mol
Topological Polar Surface Area (TPSA) 302.00 Ų
XlogP -1.90
Atomic LogP (AlogP) -2.97
H-Bond Acceptor 20
H-Bond Donor 10
Rotatable Bonds 15

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-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-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-3-yl] (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 - 0.7133 71.33%
Caco-2 - 0.8964 89.64%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.6570 65.70%
OATP2B1 inhibitior - 0.8620 86.20%
OATP1B1 inhibitior + 0.8619 86.19%
OATP1B3 inhibitior + 0.9594 95.94%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7704 77.04%
P-glycoprotein inhibitior + 0.6220 62.20%
P-glycoprotein substrate + 0.5406 54.06%
CYP3A4 substrate + 0.6904 69.04%
CYP2C9 substrate - 0.8024 80.24%
CYP2D6 substrate - 0.8518 85.18%
CYP3A4 inhibition - 0.8953 89.53%
CYP2C9 inhibition - 0.8875 88.75%
CYP2C19 inhibition - 0.9237 92.37%
CYP2D6 inhibition - 0.8965 89.65%
CYP1A2 inhibition - 0.9036 90.36%
CYP2C8 inhibition + 0.7937 79.37%
CYP inhibitory promiscuity - 0.8732 87.32%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.7214 72.14%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9163 91.63%
Skin irritation - 0.8278 82.78%
Skin corrosion - 0.9525 95.25%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8197 81.97%
Micronuclear - 0.6467 64.67%
Hepatotoxicity - 0.8966 89.66%
skin sensitisation - 0.8589 85.89%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.9729 97.29%
Acute Oral Toxicity (c) III 0.8056 80.56%
Estrogen receptor binding + 0.7940 79.40%
Androgen receptor binding - 0.5869 58.69%
Thyroid receptor binding + 0.5270 52.70%
Glucocorticoid receptor binding + 0.6164 61.64%
Aromatase binding - 0.4834 48.34%
PPAR gamma + 0.7005 70.05%
Honey bee toxicity - 0.7066 70.66%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity - 0.3773 37.73%

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 99.46% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.60% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.08% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.59% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.44% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.17% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.16% 89.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 92.11% 86.92%
CHEMBL3194 P02766 Transthyretin 91.78% 90.71%
CHEMBL2581 P07339 Cathepsin D 88.13% 98.95%
CHEMBL4208 P20618 Proteasome component C5 86.76% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 86.51% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.08% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.67% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.97% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.43% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.49% 92.62%
CHEMBL1951 P21397 Monoamine oxidase A 80.76% 91.49%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.01% 92.94%

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 101500006
LOTUS LTS0251052
wikiData Q105367100