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(2S,3R,4S,5S,6R)-2-[2-[(1R,2S)-2-[4,6-dihydroxy-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-4,6-dihydroxyphenoxy]-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 1f51c767-f47c-46e3-9af1-5c958bc6edb6
Taxonomy Phenylpropanoids and polyketides > Stilbenes > Stilbene glycosides
IUPAC Name (2S,3R,4S,5S,6R)-2-[2-[(1R,2S)-2-[4,6-dihydroxy-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-4,6-dihydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H44O19/c41-14-26-31(50)33(52)35(54)39(56-26)58-37-21(10-3-16-1-6-18(43)7-2-16)29(23(46)13-25(37)48)28(17-4-8-19(44)9-5-17)30(49)22-11-20(45)12-24(47)38(22)59-40-36(55)34(53)32(51)27(15-42)57-40/h1-13,26-28,30-36,39-55H,14-15H2/b10-3+/t26-,27-,28+,30+,31-,32-,33+,34+,35-,36-,39+,40+/m1/s1
InChI Key VQQCZBVAZZGBOJ-CQJFAUMQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H44O19
Molecular Weight 828.80 g/mol
Exact Mass 828.24767917 g/mol
Topological Polar Surface Area (TPSA) 340.00 Ų
XlogP 0.30
Atomic LogP (AlogP) -0.69
H-Bond Acceptor 19
H-Bond Donor 15
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4S,5S,6R)-2-[2-[(1R,2S)-2-[4,6-dihydroxy-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-4,6-dihydroxyphenoxy]-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 - 0.9027 90.27%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.5500 55.00%
OATP2B1 inhibitior - 0.7078 70.78%
OATP1B1 inhibitior + 0.8616 86.16%
OATP1B3 inhibitior + 0.9663 96.63%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8309 83.09%
P-glycoprotein inhibitior + 0.6283 62.83%
P-glycoprotein substrate - 0.6966 69.66%
CYP3A4 substrate + 0.6111 61.11%
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 + 0.6957 69.57%
CYP inhibitory promiscuity - 0.6530 65.30%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6312 63.12%
Eye corrosion - 0.9936 99.36%
Eye irritation - 0.8840 88.40%
Skin irritation - 0.8468 84.68%
Skin corrosion - 0.9637 96.37%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8865 88.65%
Micronuclear - 0.5241 52.41%
Hepatotoxicity - 0.8071 80.71%
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 - 0.8051 80.51%
Acute Oral Toxicity (c) III 0.5907 59.07%
Estrogen receptor binding + 0.7941 79.41%
Androgen receptor binding + 0.6372 63.72%
Thyroid receptor binding + 0.5747 57.47%
Glucocorticoid receptor binding - 0.6915 69.15%
Aromatase binding - 0.4853 48.53%
PPAR gamma + 0.7446 74.46%
Honey bee toxicity - 0.6568 65.68%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6800 68.00%
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 99.17% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.89% 96.09%
CHEMBL3194 P02766 Transthyretin 93.24% 90.71%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 92.61% 86.92%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.04% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 91.99% 94.73%
CHEMBL2581 P07339 Cathepsin D 91.21% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.65% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.46% 89.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 90.12% 89.67%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 89.74% 91.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.02% 94.45%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.51% 89.62%
CHEMBL242 Q92731 Estrogen receptor beta 86.11% 98.35%
CHEMBL1951 P21397 Monoamine oxidase A 85.95% 91.49%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 85.41% 85.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.19% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.51% 97.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.34% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.17% 86.33%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 81.80% 97.53%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.43% 95.56%

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 76335691
LOTUS LTS0189476
wikiData Q105291416