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[3,5-Dihydroxy-6-[4-hydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)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 5c316bca-c874-4d59-80ab-3fab8e47986e
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [3,5-dihydroxy-6-[4-hydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
SMILES (Canonical) COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)OC(=O)C=CC4=CC(=C(C(=C4)OC)O)OC)CO)O)OC5C(C(C(C(O5)CO)O)O)O)O
SMILES (Isomeric) COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)OC(=O)C=CC4=CC(=C(C(=C4)OC)O)OC)CO)O)OC5C(C(C(C(O5)CO)O)O)O)O
InChI InChI=1S/C40H52O24/c1-54-19-9-17(10-20(55-2)28(19)46)5-7-26(44)58-15-25-31(49)36(62-38-34(52)33(51)30(48)23(13-41)59-38)35(53)39(60-25)64-40(16-43)37(32(50)24(14-42)63-40)61-27(45)8-6-18-11-21(56-3)29(47)22(12-18)57-4/h5-12,23-25,30-39,41-43,46-53H,13-16H2,1-4H3
InChI Key UTLKXLONBJLNEW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H52O24
Molecular Weight 916.80 g/mol
Exact Mass 916.28485252 g/mol
Topological Polar Surface Area (TPSA) 358.00 Ų
XlogP -2.10
Atomic LogP (AlogP) -3.60
H-Bond Acceptor 24
H-Bond Donor 11
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,5-Dihydroxy-6-[4-hydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)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 - 0.7827 78.27%
Caco-2 - 0.8734 87.34%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.7023 70.23%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8266 82.66%
OATP1B3 inhibitior + 0.9459 94.59%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8457 84.57%
P-glycoprotein inhibitior + 0.7252 72.52%
P-glycoprotein substrate - 0.5491 54.91%
CYP3A4 substrate + 0.6689 66.89%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8593 85.93%
CYP3A4 inhibition - 0.7802 78.02%
CYP2C9 inhibition - 0.8269 82.69%
CYP2C19 inhibition - 0.8158 81.58%
CYP2D6 inhibition - 0.9296 92.96%
CYP1A2 inhibition - 0.8796 87.96%
CYP2C8 inhibition + 0.7171 71.71%
CYP inhibitory promiscuity - 0.7421 74.21%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6433 64.33%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9035 90.35%
Skin irritation - 0.8527 85.27%
Skin corrosion - 0.9546 95.46%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3911 39.11%
Micronuclear - 0.5426 54.26%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation - 0.8251 82.51%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.9125 91.25%
Acute Oral Toxicity (c) III 0.6316 63.16%
Estrogen receptor binding + 0.7988 79.88%
Androgen receptor binding + 0.6449 64.49%
Thyroid receptor binding + 0.5763 57.63%
Glucocorticoid receptor binding + 0.6242 62.42%
Aromatase binding + 0.5877 58.77%
PPAR gamma + 0.7430 74.30%
Honey bee toxicity - 0.6703 67.03%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9374 93.74%

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 99.43% 91.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 97.58% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.33% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.00% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.78% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.24% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.04% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 91.87% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.17% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 87.85% 92.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.11% 94.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.88% 86.92%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.56% 99.17%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.24% 92.94%
CHEMBL340 P08684 Cytochrome P450 3A4 83.39% 91.19%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.90% 97.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.28% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.23% 96.90%
CHEMBL2002 P12268 Inosine-5'-monophosphate dehydrogenase 2 81.27% 98.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.25% 97.09%
CHEMBL3194 P02766 Transthyretin 80.05% 90.71%

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.
Polygala reinii

Cross-Links

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PubChem 85144115
LOTUS LTS0233385
wikiData Q105278864