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(2R,3R,4S,5S,6S)-6-[2,4-dihydroxy-6-[(1S,2S)-1-hydroxy-2-[2-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-(4-hydroxyphenyl)ethyl]phenyl]-5-(hydroxymethyl)oxane-2,3,4-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 2479a392-f9c3-4799-94ef-c8d7eef87375
Taxonomy Phenylpropanoids and polyketides > Stilbenes > Stilbene glycosides
IUPAC Name (2R,3R,4S,5S,6S)-6-[2,4-dihydroxy-6-[(1S,2S)-1-hydroxy-2-[2-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-(4-hydroxyphenyl)ethyl]phenyl]-5-(hydroxymethyl)oxane-2,3,4-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H44O17/c41-15-25-33(49)36(52)39(54)57-38(25)31-24(12-22(45)13-26(31)46)32(48)30(18-5-9-21(44)10-6-18)29-19(4-1-17-2-7-20(43)8-3-17)11-23(14-27(29)47)55-40-37(53)35(51)34(50)28(16-42)56-40/h1-14,25,28,30,32-54H,15-16H2/b4-1+/t25-,28+,30-,32+,33-,34+,35-,36+,37+,38-,39+,40+/m0/s1
InChI Key MIDZOMRMXNNVPX-KWQARRCXSA-N
Popularity 2 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) 311.00 Ų
XlogP 0.60
Atomic LogP (AlogP) 0.15
H-Bond Acceptor 17
H-Bond Donor 14
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R,4S,5S,6S)-6-[2,4-dihydroxy-6-[(1S,2S)-1-hydroxy-2-[2-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-(4-hydroxyphenyl)ethyl]phenyl]-5-(hydroxymethyl)oxane-2,3,4-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7806 78.06%
Caco-2 - 0.9079 90.79%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6033 60.33%
OATP2B1 inhibitior - 0.5710 57.10%
OATP1B1 inhibitior + 0.8627 86.27%
OATP1B3 inhibitior + 0.9631 96.31%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7991 79.91%
P-glycoprotein inhibitior + 0.6200 62.00%
P-glycoprotein substrate - 0.5682 56.82%
CYP3A4 substrate + 0.6655 66.55%
CYP2C9 substrate - 0.6036 60.36%
CYP2D6 substrate - 0.8311 83.11%
CYP3A4 inhibition - 0.9308 93.08%
CYP2C9 inhibition - 0.8868 88.68%
CYP2C19 inhibition - 0.8532 85.32%
CYP2D6 inhibition - 0.9097 90.97%
CYP1A2 inhibition - 0.9284 92.84%
CYP2C8 inhibition + 0.7904 79.04%
CYP inhibitory promiscuity - 0.5258 52.58%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6402 64.02%
Eye corrosion - 0.9934 99.34%
Eye irritation - 0.8912 89.12%
Skin irritation - 0.8461 84.61%
Skin corrosion - 0.9619 96.19%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8773 87.73%
Micronuclear + 0.5359 53.59%
Hepatotoxicity - 0.8517 85.17%
skin sensitisation - 0.8474 84.74%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.5111 51.11%
Mitochondrial toxicity - 0.6875 68.75%
Nephrotoxicity - 0.8034 80.34%
Acute Oral Toxicity (c) III 0.5836 58.36%
Estrogen receptor binding + 0.8011 80.11%
Androgen receptor binding + 0.6637 66.37%
Thyroid receptor binding + 0.5851 58.51%
Glucocorticoid receptor binding - 0.6601 66.01%
Aromatase binding + 0.5534 55.34%
PPAR gamma + 0.7560 75.60%
Honey bee toxicity - 0.6415 64.15%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.8540 85.40%

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 99.57% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.66% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.06% 96.00%
CHEMBL1951 P21397 Monoamine oxidase A 93.03% 91.49%
CHEMBL2581 P07339 Cathepsin D 92.59% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 92.45% 95.93%
CHEMBL3194 P02766 Transthyretin 91.06% 90.71%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.94% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.79% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 90.73% 94.73%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 90.25% 86.92%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.24% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.15% 99.15%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.13% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.05% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.78% 97.09%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 89.44% 89.67%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 89.39% 88.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.18% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.17% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.96% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.53% 95.56%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.35% 89.62%
CHEMBL4208 P20618 Proteasome component C5 83.96% 90.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.13% 91.71%
CHEMBL242 Q92731 Estrogen receptor beta 81.21% 98.35%

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.
Hopea indica

Cross-Links

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PubChem 163188481
LOTUS LTS0133220
wikiData Q105164557