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2-[3-Hydroxy-5-[1-hydroxy-2-[4-hydroxy-2-[2-(4-hydroxyphenyl)ethenyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-(4-hydroxyphenyl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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 39f33b7b-d387-45bf-a2c6-0d0f9f9befa5
Taxonomy Phenylpropanoids and polyketides > Stilbenes > Stilbene glycosides
IUPAC Name 2-[3-hydroxy-5-[1-hydroxy-2-[4-hydroxy-2-[2-(4-hydroxyphenyl)ethenyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-(4-hydroxyphenyl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H44O17/c41-16-28-33(48)35(50)37(52)39(56-28)54-26-13-21(12-24(45)14-26)32(47)31(19-5-9-23(44)10-6-19)30-20(4-1-18-2-7-22(43)8-3-18)11-25(46)15-27(30)55-40-38(53)36(51)34(49)29(17-42)57-40/h1-15,28-29,31-53H,16-17H2
InChI Key QRDUDVLKPHGKLK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H44O17
Molecular Weight 796.80 g/mol
Exact Mass 796.25784993 g/mol
Topological Polar Surface Area (TPSA) 300.00 Ų
XlogP 1.00
Atomic LogP (AlogP) -0.10
H-Bond Acceptor 17
H-Bond Donor 13
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[3-Hydroxy-5-[1-hydroxy-2-[4-hydroxy-2-[2-(4-hydroxyphenyl)ethenyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-(4-hydroxyphenyl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8398 83.98%
Caco-2 - 0.9029 90.29%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5500 55.00%
OATP2B1 inhibitior - 0.8461 84.61%
OATP1B1 inhibitior + 0.8926 89.26%
OATP1B3 inhibitior + 0.9663 96.63%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8808 88.08%
P-glycoprotein inhibitior + 0.6068 60.68%
P-glycoprotein substrate - 0.6482 64.82%
CYP3A4 substrate + 0.5950 59.50%
CYP2C9 substrate + 0.5829 58.29%
CYP2D6 substrate - 0.8239 82.39%
CYP3A4 inhibition - 0.9180 91.80%
CYP2C9 inhibition - 0.8946 89.46%
CYP2C19 inhibition - 0.8435 84.35%
CYP2D6 inhibition - 0.8871 88.71%
CYP1A2 inhibition - 0.9318 93.18%
CYP2C8 inhibition + 0.6985 69.85%
CYP inhibitory promiscuity - 0.6530 65.30%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6312 63.12%
Eye corrosion - 0.9936 99.36%
Eye irritation - 0.8906 89.06%
Skin irritation - 0.8468 84.68%
Skin corrosion - 0.9637 96.37%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8712 87.12%
Micronuclear - 0.5241 52.41%
Hepatotoxicity - 0.8123 81.23%
skin sensitisation - 0.8030 80.30%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity - 0.5000 50.00%
Mitochondrial toxicity - 0.7500 75.00%
Nephrotoxicity - 0.6307 63.07%
Acute Oral Toxicity (c) III 0.5907 59.07%
Estrogen receptor binding + 0.7919 79.19%
Androgen receptor binding + 0.6162 61.62%
Thyroid receptor binding + 0.5851 58.51%
Glucocorticoid receptor binding - 0.6695 66.95%
Aromatase binding + 0.5180 51.80%
PPAR gamma + 0.7432 74.32%
Honey bee toxicity - 0.6572 65.72%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.8165 81.65%

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 99.14% 91.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.92% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.79% 96.09%
CHEMBL3194 P02766 Transthyretin 93.37% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 93.31% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.33% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.33% 86.33%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 91.82% 89.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.75% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.25% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.21% 94.45%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.60% 86.92%
CHEMBL242 Q92731 Estrogen receptor beta 87.40% 98.35%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.30% 97.09%
CHEMBL4208 P20618 Proteasome component C5 85.61% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.44% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.07% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.46% 97.36%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.81% 89.67%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 82.73% 88.00%
CHEMBL1951 P21397 Monoamine oxidase A 81.69% 91.49%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.46% 100.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.56% 99.15%

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 73806853
LOTUS LTS0028836
wikiData Q104665553