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[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2-[[(2R,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-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 bb180fb1-6c95-42d6-a1ea-bd9bb5c283b1
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2-[[(2R,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H48O22/c1-52-22-11-18(3-7-20(22)42)5-9-27(44)54-15-26-29(46)32(49)33(50)36(56-26)60-38(34(51)30(47)24(13-39)59-38)17-55-37(16-41)35(31(48)25(14-40)58-37)57-28(45)10-6-19-4-8-21(43)23(12-19)53-2/h3-12,24-26,29-36,39-43,46-51H,13-17H2,1-2H3/b9-5+,10-6+/t24-,25-,26-,29-,30-,31-,32+,33-,34+,35+,36-,37-,38+/m1/s1
InChI Key VQFZRMDCACACGU-VPWNXCHESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H48O22
Molecular Weight 856.80 g/mol
Exact Mass 856.26372315 g/mol
Topological Polar Surface Area (TPSA) 340.00 Ų
XlogP -2.30
Atomic LogP (AlogP) -3.61
H-Bond Acceptor 22
H-Bond Donor 11
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2-[[(2R,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-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 - 0.7653 76.53%
Caco-2 - 0.8774 87.74%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7572 75.72%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8437 84.37%
OATP1B3 inhibitior + 0.9571 95.71%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7850 78.50%
P-glycoprotein inhibitior + 0.7138 71.38%
P-glycoprotein substrate - 0.5866 58.66%
CYP3A4 substrate + 0.6677 66.77%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8593 85.93%
CYP3A4 inhibition - 0.6996 69.96%
CYP2C9 inhibition - 0.8515 85.15%
CYP2C19 inhibition - 0.7655 76.55%
CYP2D6 inhibition - 0.9196 91.96%
CYP1A2 inhibition - 0.8846 88.46%
CYP2C8 inhibition + 0.7820 78.20%
CYP inhibitory promiscuity - 0.7631 76.31%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6535 65.35%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9071 90.71%
Skin irritation - 0.8490 84.90%
Skin corrosion - 0.9512 95.12%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7467 74.67%
Micronuclear - 0.5400 54.00%
Hepatotoxicity - 0.8750 87.50%
skin sensitisation - 0.8161 81.61%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.8903 89.03%
Acute Oral Toxicity (c) III 0.6250 62.50%
Estrogen receptor binding + 0.8107 81.07%
Androgen receptor binding + 0.7112 71.12%
Thyroid receptor binding + 0.5383 53.83%
Glucocorticoid receptor binding + 0.6601 66.01%
Aromatase binding + 0.6123 61.23%
PPAR gamma + 0.7467 74.67%
Honey bee toxicity - 0.7177 71.77%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9712 97.12%

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 99.54% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.61% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.13% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.88% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.80% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.15% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.07% 85.14%
CHEMBL3194 P02766 Transthyretin 89.91% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.41% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 89.24% 94.73%
CHEMBL4208 P20618 Proteasome component C5 87.88% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.37% 95.89%
CHEMBL5028 O14672 ADAM10 83.21% 97.50%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.92% 89.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.02% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.91% 97.36%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.72% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.51% 97.09%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.18% 95.83%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.54% 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.
Arnebia guttata

Cross-Links

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PubChem 101414919
NPASS NPC167041