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[(2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-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 53ec3a69-bf85-4d8d-98ce-a24e9fc59dc2
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H48O20/c1-15-26(44)29(47)28(46)24(52-15)14-51-37-34(55-25(43)9-6-18-4-7-20(39)22(41)12-18)32(56-35-31(49)30(48)27(45)16(2)53-35)33(54-17(3)38)36(57-37)50-11-10-19-5-8-21(40)23(42)13-19/h4-9,12-13,15-16,24,26-37,39-42,44-49H,10-11,14H2,1-3H3/b9-6+/t15-,16-,24+,26-,27-,28+,29+,30-,31-,32+,33-,34+,35+,36+,37+/m1/s1
InChI Key SAUVJZCYCNLQSI-VUBSGIQASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H48O20
Molecular Weight 812.80 g/mol
Exact Mass 812.27389392 g/mol
Topological Polar Surface Area (TPSA) 310.00 Ų
XlogP -1.00
Atomic LogP (AlogP) -1.59
H-Bond Acceptor 20
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 [(2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-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 - 0.8219 82.19%
Caco-2 - 0.8915 89.15%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.7790 77.90%
OATP2B1 inhibitior - 0.8565 85.65%
OATP1B1 inhibitior + 0.8728 87.28%
OATP1B3 inhibitior + 0.8920 89.20%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9136 91.36%
P-glycoprotein inhibitior + 0.6365 63.65%
P-glycoprotein substrate - 0.5508 55.08%
CYP3A4 substrate + 0.6643 66.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8751 87.51%
CYP3A4 inhibition - 0.8845 88.45%
CYP2C9 inhibition - 0.6767 67.67%
CYP2C19 inhibition - 0.8571 85.71%
CYP2D6 inhibition - 0.9336 93.36%
CYP1A2 inhibition - 0.8032 80.32%
CYP2C8 inhibition + 0.7327 73.27%
CYP inhibitory promiscuity - 0.8220 82.20%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6543 65.43%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9158 91.58%
Skin irritation - 0.8527 85.27%
Skin corrosion - 0.9513 95.13%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6596 65.96%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.7572 75.72%
skin sensitisation - 0.8678 86.78%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.9128 91.28%
Acute Oral Toxicity (c) III 0.7707 77.07%
Estrogen receptor binding + 0.7721 77.21%
Androgen receptor binding - 0.7044 70.44%
Thyroid receptor binding + 0.5387 53.87%
Glucocorticoid receptor binding + 0.6220 62.20%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7266 72.66%
Honey bee toxicity - 0.6843 68.43%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9371 93.71%

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 99.74% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.19% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.82% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.32% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.21% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 95.16% 94.73%
CHEMBL2581 P07339 Cathepsin D 93.81% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.07% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.74% 96.00%
CHEMBL3194 P02766 Transthyretin 89.00% 90.71%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.49% 96.95%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.21% 86.92%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.37% 94.45%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 86.30% 94.80%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 84.67% 80.78%
CHEMBL226 P30542 Adenosine A1 receptor 84.60% 95.93%
CHEMBL4208 P20618 Proteasome component C5 83.41% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.16% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.10% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.55% 95.56%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.00% 96.37%

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.
Callicarpa japonica

Cross-Links

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PubChem 154496271
LOTUS LTS0190549
wikiData Q105249161