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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-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 10c41c51-2911-4a8c-8c2e-12e0743288e0
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-methoxyphenyl)prop-2-enoate
SMILES (Canonical) COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(OC2(CO)OC3C(C(C(C(O3)COC(=O)C=CC4=CC(=C(C=C4)O)OC)O)OC5C(C(C(C(O5)CO)O)O)O)O)CO)O
SMILES (Isomeric) COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(OC2(CO)OC3C(C(C(C(O3)COC(=O)C=CC4=CC(=C(C=C4)O)OC)O)OC5C(C(C(C(O5)CO)O)O)O)O)CO)O
InChI InChI=1S/C39H50O23/c1-53-20-10-17(4-7-19(20)43)5-8-26(44)56-15-25-30(48)35(60-37-33(51)32(50)29(47)23(13-40)57-37)34(52)38(58-25)62-39(16-42)36(31(49)24(14-41)61-39)59-27(45)9-6-18-11-21(54-2)28(46)22(12-18)55-3/h4-12,23-25,29-38,40-43,46-52H,13-16H2,1-3H3
InChI Key JOBIPMUSSMRBIE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H50O23
Molecular Weight 886.80 g/mol
Exact Mass 886.27428784 g/mol
Topological Polar Surface Area (TPSA) 349.00 Ų
XlogP -2.10
Atomic LogP (AlogP) -3.61
H-Bond Acceptor 23
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 [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-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 - 0.7827 78.27%
Caco-2 - 0.8771 87.71%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.7023 70.23%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8466 84.66%
OATP1B3 inhibitior + 0.9459 94.59%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7899 78.99%
P-glycoprotein inhibitior + 0.7144 71.44%
P-glycoprotein substrate - 0.5212 52.12%
CYP3A4 substrate + 0.6797 67.97%
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 + 0.7844 78.44%
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 - 0.9066 90.66%
Skin irritation - 0.8527 85.27%
Skin corrosion - 0.9546 95.46%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3995 39.95%
Micronuclear - 0.5426 54.26%
Hepatotoxicity - 0.8750 87.50%
skin sensitisation - 0.8251 82.51%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.9454 94.54%
Acute Oral Toxicity (c) III 0.6316 63.16%
Estrogen receptor binding + 0.7996 79.96%
Androgen receptor binding + 0.6383 63.83%
Thyroid receptor binding + 0.5559 55.59%
Glucocorticoid receptor binding + 0.6225 62.25%
Aromatase binding + 0.5726 57.26%
PPAR gamma + 0.7387 73.87%
Honey bee toxicity - 0.6904 69.04%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5400 54.00%
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 99.77% 91.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 98.30% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.84% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.09% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.69% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.97% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 91.68% 94.73%
CHEMBL1951 P21397 Monoamine oxidase A 91.57% 91.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.22% 94.45%
CHEMBL3194 P02766 Transthyretin 90.47% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.80% 85.14%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.41% 94.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.22% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.42% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.93% 92.94%
CHEMBL5255 O00206 Toll-like receptor 4 82.95% 92.50%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.20% 95.83%
CHEMBL340 P08684 Cytochrome P450 3A4 81.97% 91.19%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.83% 86.92%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.62% 96.90%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.98% 91.03%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.91% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.75% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.46% 92.62%

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 85091899
LOTUS LTS0187509
wikiData Q105132233