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[(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-[[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)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 3458b45b-4000-472d-975c-f0f35c533243
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-[[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H48O20/c1-15-24(41)25(42)29(46)36(52-15)55-32-30(47)35(50-11-10-17-5-8-19(38)21(13-17)48-2)53-22(14-51-34-28(45)26(43)27(44)33(49-3)56-34)31(32)54-23(40)9-6-16-4-7-18(37)20(39)12-16/h4-9,12-13,15,22,24-39,41-47H,10-11,14H2,1-3H3/b9-6+/t15-,22+,24-,25+,26-,27-,28+,29+,30+,31+,32+,33-,34+,35+,36-/m0/s1
InChI Key DOMLDCIUTCSJSP-FLMYJFQHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H48O20
Molecular Weight 800.80 g/mol
Exact Mass 800.27389392 g/mol
Topological Polar Surface Area (TPSA) 302.00 Ų
XlogP -1.70
Atomic LogP (AlogP) -2.28
H-Bond Acceptor 20
H-Bond Donor 10
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-[[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)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 - 0.7696 76.96%
Caco-2 - 0.8955 89.55%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.7687 76.87%
OATP2B1 inhibitior - 0.8617 86.17%
OATP1B1 inhibitior + 0.8702 87.02%
OATP1B3 inhibitior + 0.9270 92.70%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7933 79.33%
P-glycoprotein inhibitior + 0.5823 58.23%
P-glycoprotein substrate + 0.5649 56.49%
CYP3A4 substrate + 0.6909 69.09%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8601 86.01%
CYP3A4 inhibition - 0.8868 88.68%
CYP2C9 inhibition - 0.7693 76.93%
CYP2C19 inhibition - 0.8170 81.70%
CYP2D6 inhibition - 0.8794 87.94%
CYP1A2 inhibition - 0.8770 87.70%
CYP2C8 inhibition + 0.8547 85.47%
CYP inhibitory promiscuity - 0.6350 63.50%
UGT catelyzed + 0.7362 73.62%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6449 64.49%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9162 91.62%
Skin irritation - 0.8564 85.64%
Skin corrosion - 0.9608 96.08%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6688 66.88%
Micronuclear - 0.6367 63.67%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.8577 85.77%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.6000 60.00%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.9812 98.12%
Acute Oral Toxicity (c) III 0.7846 78.46%
Estrogen receptor binding + 0.8040 80.40%
Androgen receptor binding - 0.7233 72.33%
Thyroid receptor binding + 0.5551 55.51%
Glucocorticoid receptor binding + 0.6393 63.93%
Aromatase binding + 0.5184 51.84%
PPAR gamma + 0.7319 73.19%
Honey bee toxicity - 0.6796 67.96%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.8065 80.65%

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 99.76% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.89% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.79% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.97% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.50% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.25% 96.00%
CHEMBL1951 P21397 Monoamine oxidase A 93.17% 91.49%
CHEMBL3194 P02766 Transthyretin 92.11% 90.71%
CHEMBL2581 P07339 Cathepsin D 91.00% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.18% 97.36%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.88% 86.92%
CHEMBL3401 O75469 Pregnane X receptor 87.49% 94.73%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 86.34% 80.78%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.83% 92.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.93% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.93% 95.56%
CHEMBL4208 P20618 Proteasome component C5 82.43% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.00% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.31% 96.95%

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.
Cistanche deserticola
Rehmannia glutinosa

Cross-Links

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PubChem 24838371
NPASS NPC234209