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[4-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] 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 d20c270f-fb0e-427a-acce-9cfecedd07f2
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] 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)42)9-10-52-35-31(49)33(32(24(15-40)55-35)56-25(43)8-5-16-3-6-18(41)21(12-16)51-2)57-37-34(29(47)27(45)23(14-39)54-37)58-36-30(48)28(46)26(44)22(13-38)53-36/h3-8,11-12,22-24,26-42,44-49H,9-10,13-15H2,1-2H3
InChI Key XFAHTHMYMDTOTE-UHFFFAOYSA-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 [4-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] 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 - 0.8921 89.21%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.7177 71.77%
OATP2B1 inhibitior - 0.8635 86.35%
OATP1B1 inhibitior + 0.8695 86.95%
OATP1B3 inhibitior + 0.9655 96.55%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.6094 60.94%
P-glycoprotein inhibitior + 0.6328 63.28%
P-glycoprotein substrate - 0.5558 55.58%
CYP3A4 substrate + 0.6755 67.55%
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 + 0.8175 81.75%
CYP inhibitory promiscuity - 0.7483 74.83%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.7131 71.31%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9127 91.27%
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 + 0.7817 78.17%
Micronuclear - 0.6467 64.67%
Hepatotoxicity - 0.8750 87.50%
skin sensitisation - 0.8643 86.43%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity - 0.7000 70.00%
Nephrotoxicity - 0.9435 94.35%
Acute Oral Toxicity (c) III 0.7867 78.67%
Estrogen receptor binding + 0.7917 79.17%
Androgen receptor binding - 0.5396 53.96%
Thyroid receptor binding + 0.5454 54.54%
Glucocorticoid receptor binding + 0.6282 62.82%
Aromatase binding + 0.5190 51.90%
PPAR gamma + 0.7057 70.57%
Honey bee toxicity - 0.6846 68.46%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5600 56.00%
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 99.17% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.85% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.04% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.65% 96.00%
CHEMBL3194 P02766 Transthyretin 95.56% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.26% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.98% 89.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 91.82% 86.92%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.83% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 88.77% 94.73%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.19% 95.50%
CHEMBL2581 P07339 Cathepsin D 84.77% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.94% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.80% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.29% 94.00%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 80.87% 96.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.87% 96.95%
CHEMBL4208 P20618 Proteasome component C5 80.41% 90.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162864409
LOTUS LTS0255855
wikiData Q105326876