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[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5S)-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 51a5dfe5-a767-4d0f-8568-4a41d2895058
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5S)-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/C35H46O19/c1-15-25(42)27(44)29(46)34(50-15)53-31-30(52-24(41)8-5-16-4-7-19(38)22(12-16)47-2)23(13-36)51-35(48-10-9-17-3-6-18(37)20(39)11-17)32(31)54-33-28(45)26(43)21(40)14-49-33/h3-8,11-12,15,21,23,25-40,42-46H,9-10,13-14H2,1-2H3/b8-5+/t15-,21-,23+,25-,26-,27+,28+,29+,30+,31-,32+,33-,34-,35+/m0/s1
InChI Key DVKADJHCAQTKAS-ZZHIYOPXSA-N
Popularity 3 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) -2.25
H-Bond Acceptor 19
H-Bond Donor 10
Rotatable Bonds 13

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]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5S)-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 - 0.8971 89.71%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.6570 65.70%
OATP2B1 inhibitior - 0.8638 86.38%
OATP1B1 inhibitior + 0.8701 87.01%
OATP1B3 inhibitior + 0.9594 95.94%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9035 90.35%
P-glycoprotein inhibitior - 0.4417 44.17%
P-glycoprotein substrate + 0.5944 59.44%
CYP3A4 substrate + 0.6949 69.49%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8611 86.11%
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 + 0.7827 78.27%
CYP inhibitory promiscuity - 0.8732 87.32%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.7214 72.14%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9222 92.22%
Skin irritation - 0.8278 82.78%
Skin corrosion - 0.9525 95.25%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7272 72.72%
Micronuclear - 0.6467 64.67%
Hepatotoxicity - 0.8750 87.50%
skin sensitisation - 0.8589 85.89%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.9853 98.53%
Acute Oral Toxicity (c) III 0.8056 80.56%
Estrogen receptor binding + 0.8182 81.82%
Androgen receptor binding - 0.7420 74.20%
Thyroid receptor binding + 0.5238 52.38%
Glucocorticoid receptor binding + 0.6235 62.35%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7153 71.53%
Honey bee toxicity - 0.6649 66.49%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5600 56.00%
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 99.84% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.37% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.04% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.75% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.41% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 93.50% 91.49%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.50% 99.17%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 91.41% 86.92%
CHEMBL3194 P02766 Transthyretin 91.19% 90.71%
CHEMBL2581 P07339 Cathepsin D 89.49% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.09% 97.36%
CHEMBL3401 O75469 Pregnane X receptor 87.43% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.35% 94.45%
CHEMBL4208 P20618 Proteasome component C5 87.32% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.64% 95.56%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 85.57% 80.78%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.21% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.55% 92.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.09% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.68% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.37% 92.94%
CHEMBL340 P08684 Cytochrome P450 3A4 81.53% 91.19%
CHEMBL226 P30542 Adenosine A1 receptor 80.67% 95.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.16% 95.89%

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 multifida
Veronica pectinata

Cross-Links

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PubChem 10327843
LOTUS LTS0030914
wikiData Q104990182