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[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]oxan-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 47428d1b-db12-4b6b-900d-ccbef3e1e88a
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H50O21/c1-50-20-7-4-17(11-19(20)41)9-10-52-35-32(49)33(28(45)24(56-35)15-53-25(42)8-5-16-3-6-18(40)21(12-16)51-2)57-37-34(30(47)27(44)23(14-39)55-37)58-36-31(48)29(46)26(43)22(13-38)54-36/h3-8,11-12,22-24,26-41,43-49H,9-10,13-15H2,1-2H3/b8-5+/t22-,23-,24-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35-,36+,37+/m1/s1
InChI Key YZESEXGNLJTMTQ-UTHVASKGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H50O21
Molecular Weight 830.80 g/mol
Exact Mass 830.28445860 g/mol
Topological Polar Surface Area (TPSA) 323.00 Ų
XlogP -1.90
Atomic LogP (AlogP) -3.61
H-Bond Acceptor 21
H-Bond Donor 11
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]oxan-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 - 0.7661 76.61%
Caco-2 - 0.8860 88.60%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.7177 71.77%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8631 86.31%
OATP1B3 inhibitior + 0.9655 96.55%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.5765 57.65%
P-glycoprotein inhibitior + 0.6599 65.99%
P-glycoprotein substrate - 0.5514 55.14%
CYP3A4 substrate + 0.6767 67.67%
CYP2C9 substrate - 0.8024 80.24%
CYP2D6 substrate - 0.8518 85.18%
CYP3A4 inhibition - 0.9071 90.71%
CYP2C9 inhibition - 0.8083 80.83%
CYP2C19 inhibition - 0.8701 87.01%
CYP2D6 inhibition - 0.9047 90.47%
CYP1A2 inhibition - 0.8897 88.97%
CYP2C8 inhibition + 0.8197 81.97%
CYP inhibitory promiscuity - 0.7483 74.83%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.7131 71.31%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9103 91.03%
Skin irritation - 0.8429 84.29%
Skin corrosion - 0.9558 95.58%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6801 68.01%
Micronuclear - 0.6467 64.67%
Hepatotoxicity - 0.8841 88.41%
skin sensitisation - 0.8643 86.43%
Respiratory toxicity - 0.6222 62.22%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity - 0.7000 70.00%
Nephrotoxicity - 0.9266 92.66%
Acute Oral Toxicity (c) III 0.7867 78.67%
Estrogen receptor binding + 0.7600 76.00%
Androgen receptor binding + 0.5383 53.83%
Thyroid receptor binding + 0.5223 52.23%
Glucocorticoid receptor binding + 0.6053 60.53%
Aromatase binding - 0.4842 48.42%
PPAR gamma + 0.6928 69.28%
Honey bee toxicity - 0.7060 70.60%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.7104 71.04%

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 98.90% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.46% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.90% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 97.16% 96.00%
CHEMBL3194 P02766 Transthyretin 95.96% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.99% 99.17%
CHEMBL1951 P21397 Monoamine oxidase A 92.42% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.40% 89.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 92.10% 86.92%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.96% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 88.24% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.73% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.39% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.60% 96.95%
CHEMBL4208 P20618 Proteasome component C5 81.40% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.81% 94.00%
CHEMBL2581 P07339 Cathepsin D 80.45% 98.95%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.26% 94.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.03% 92.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.02% 95.50%

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.
Neopicrorhiza scrophulariiflora

Cross-Links

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PubChem 102316527
NPASS NPC82448
LOTUS LTS0254508
wikiData Q105369172