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(2S,3R,4S,5R,6R)-2-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-[[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]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 37fe63ca-2f8c-4443-b544-f573c77c5c68
Taxonomy Phenylpropanoids and polyketides > Stilbenes > Stilbene glycosides
IUPAC Name (2S,3R,4S,5R,6R)-2-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-[[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H30O12/c26-14-5-3-12(4-6-14)1-2-13-7-15(27)9-16(8-13)36-25-23(33)21(31)20(30)18(37-25)11-35-24-22(32)19(29)17(28)10-34-24/h1-9,17-33H,10-11H2/b2-1+/t17-,18-,19-,20+,21+,22-,23-,24-,25-/m1/s1
InChI Key LMKSVQINZMFLEW-MVTIFEKVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C25H30O12
Molecular Weight 522.50 g/mol
Exact Mass 522.17372639 g/mol
Topological Polar Surface Area (TPSA) 199.00 Ų
XlogP -0.80
Atomic LogP (AlogP) -1.09
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4S,5R,6R)-2-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-[[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]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 - 0.8169 81.69%
Caco-2 - 0.9153 91.53%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.6580 65.80%
OATP2B1 inhibitior - 0.5758 57.58%
OATP1B1 inhibitior + 0.9214 92.14%
OATP1B3 inhibitior + 0.9385 93.85%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.5999 59.99%
P-glycoprotein inhibitior - 0.7178 71.78%
P-glycoprotein substrate - 0.8217 82.17%
CYP3A4 substrate + 0.5780 57.80%
CYP2C9 substrate + 0.5790 57.90%
CYP2D6 substrate - 0.8124 81.24%
CYP3A4 inhibition - 0.9388 93.88%
CYP2C9 inhibition - 0.9485 94.85%
CYP2C19 inhibition - 0.8991 89.91%
CYP2D6 inhibition - 0.8949 89.49%
CYP1A2 inhibition - 0.9420 94.20%
CYP2C8 inhibition + 0.5802 58.02%
CYP inhibitory promiscuity - 0.8663 86.63%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6052 60.52%
Eye corrosion - 0.9940 99.40%
Eye irritation - 0.9118 91.18%
Skin irritation - 0.8395 83.95%
Skin corrosion - 0.9653 96.53%
Ames mutagenesis + 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3611 36.11%
Micronuclear - 0.5526 55.26%
Hepatotoxicity - 0.8998 89.98%
skin sensitisation - 0.8326 83.26%
Respiratory toxicity - 0.6444 64.44%
Reproductive toxicity + 0.6111 61.11%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity - 0.8943 89.43%
Acute Oral Toxicity (c) III 0.6871 68.71%
Estrogen receptor binding + 0.6579 65.79%
Androgen receptor binding - 0.5596 55.96%
Thyroid receptor binding + 0.5886 58.86%
Glucocorticoid receptor binding - 0.5965 59.65%
Aromatase binding + 0.7015 70.15%
PPAR gamma + 0.7492 74.92%
Honey bee toxicity - 0.7479 74.79%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.8811 88.11%

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 99.51% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 97.29% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.13% 97.09%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 91.47% 89.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.44% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 91.11% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.76% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.50% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.15% 86.33%
CHEMBL2581 P07339 Cathepsin D 88.27% 98.95%
CHEMBL2179 P04062 Beta-glucocerebrosidase 88.13% 85.31%
CHEMBL3194 P02766 Transthyretin 87.96% 90.71%
CHEMBL242 Q92731 Estrogen receptor beta 87.19% 98.35%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.67% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.83% 95.56%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.37% 91.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.63% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.19% 94.45%
CHEMBL4208 P20618 Proteasome component C5 81.75% 90.00%
CHEMBL1951 P21397 Monoamine oxidase A 81.05% 91.49%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 80.96% 83.57%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.03% 86.92%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.03% 95.83%

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.
Lysidice brevicalyx

Cross-Links

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PubChem 163004682
LOTUS LTS0241379
wikiData Q105154033