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[(2S,3R,4S,5S,6R)-4-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-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] (E)-3-(3-hydroxy-4-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 6ecb497f-dd6f-49d5-9ba1-0b2f462b4b61
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2S,3R,4S,5S,6R)-4-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-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] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
SMILES (Canonical) COC1=C(C=C(C=C1)CCOC2C(C(C(C(O2)CO)OC(=O)C=CC3=CC(=C(C=C3)OC)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O
SMILES (Isomeric) COC1=C(C=C(C=C1)CCO[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)CO)OC(=O)/C=C/C3=CC(=C(C=C3)OC)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)CO)O)O)O)O)O
InChI InChI=1S/C37H50O21/c1-50-20-6-3-16(11-18(20)41)5-8-25(43)56-32-24(15-40)55-35(52-10-9-17-4-7-21(51-2)19(42)12-17)31(49)33(32)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/b8-5+/t22-,23+,24-,26+,27+,28+,29+,30-,31-,32+,33-,34-,35+,36-,37-/m0/s1
InChI Key YCUZIQVNQCOAFH-DISGGSDRSA-N
Popularity 1 reference 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 [(2S,3R,4S,5S,6R)-4-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-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] (E)-3-(3-hydroxy-4-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 - 0.8843 88.43%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7177 71.77%
OATP2B1 inhibitior - 0.8620 86.20%
OATP1B1 inhibitior + 0.8710 87.10%
OATP1B3 inhibitior + 0.9655 96.55%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.6272 62.72%
P-glycoprotein inhibitior + 0.6428 64.28%
P-glycoprotein substrate - 0.5676 56.76%
CYP3A4 substrate + 0.6705 67.05%
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 + 0.7936 79.36%
CYP inhibitory promiscuity - 0.7483 74.83%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.7131 71.31%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9113 91.13%
Skin irritation - 0.8429 84.29%
Skin corrosion - 0.9558 95.58%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7879 78.79%
Micronuclear - 0.6467 64.67%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.8643 86.43%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity - 0.7000 70.00%
Nephrotoxicity - 0.9380 93.80%
Acute Oral Toxicity (c) III 0.7867 78.67%
Estrogen receptor binding + 0.7933 79.33%
Androgen receptor binding - 0.5646 56.46%
Thyroid receptor binding + 0.5424 54.24%
Glucocorticoid receptor binding + 0.6036 60.36%
Aromatase binding + 0.5270 52.70%
PPAR gamma + 0.6873 68.73%
Honey bee toxicity - 0.6871 68.71%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6200 62.00%
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 98.73% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.63% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.86% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.57% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.17% 99.17%
CHEMBL3194 P02766 Transthyretin 94.65% 90.71%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 92.48% 86.92%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.62% 89.00%
CHEMBL2581 P07339 Cathepsin D 89.58% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.76% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 87.73% 94.73%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.54% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.29% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.78% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.28% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.78% 96.95%
CHEMBL4208 P20618 Proteasome component C5 80.14% 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 163106692
LOTUS LTS0265037
wikiData Q105346514