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(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-4-[(E)-2-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]phenoxy]oxan-2-yl]methoxy]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 1a3c9ea1-1285-44f3-ba94-ffb0c6abf91a
Taxonomy Phenylpropanoids and polyketides > Stilbenes > Stilbene glycosides
IUPAC Name (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-4-[(E)-2-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]phenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H42O19/c33-9-18-21(37)24(40)27(43)30(49-18)46-11-20-23(39)26(42)29(45)31(51-20)47-15-4-3-13(17(36)8-15)2-1-12-5-14(35)7-16(6-12)48-32-28(44)25(41)22(38)19(10-34)50-32/h1-8,18-45H,9-11H2/b2-1+/t18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,29-,30-,31-,32-/m1/s1
InChI Key PGKWBTWVSPYRKL-UREMDRLGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H42O19
Molecular Weight 730.70 g/mol
Exact Mass 730.23202911 g/mol
Topological Polar Surface Area (TPSA) 318.00 Ų
XlogP -3.00
Atomic LogP (AlogP) -4.55
H-Bond Acceptor 19
H-Bond Donor 13
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-4-[(E)-2-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]phenoxy]oxan-2-yl]methoxy]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 - 0.8963 89.63%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5500 55.00%
OATP2B1 inhibitior - 0.8493 84.93%
OATP1B1 inhibitior + 0.9236 92.36%
OATP1B3 inhibitior + 0.9663 96.63%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7555 75.55%
P-glycoprotein inhibitior + 0.5816 58.16%
P-glycoprotein substrate - 0.8859 88.59%
CYP3A4 substrate + 0.5615 56.15%
CYP2C9 substrate + 0.5811 58.11%
CYP2D6 substrate - 0.8191 81.91%
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 + 0.6176 61.76%
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 - 0.9038 90.38%
Skin irritation - 0.8468 84.68%
Skin corrosion - 0.9637 96.37%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7600 76.00%
Micronuclear - 0.5241 52.41%
Hepatotoxicity - 0.8394 83.94%
skin sensitisation - 0.8030 80.30%
Respiratory toxicity - 0.6667 66.67%
Reproductive toxicity - 0.5000 50.00%
Mitochondrial toxicity - 0.7500 75.00%
Nephrotoxicity - 0.5949 59.49%
Acute Oral Toxicity (c) III 0.5907 59.07%
Estrogen receptor binding + 0.7410 74.10%
Androgen receptor binding - 0.5876 58.76%
Thyroid receptor binding + 0.5637 56.37%
Glucocorticoid receptor binding - 0.6014 60.14%
Aromatase binding + 0.5555 55.55%
PPAR gamma + 0.7109 71.09%
Honey bee toxicity - 0.7322 73.22%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6000 60.00%
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 99.73% 91.11%
CHEMBL3194 P02766 Transthyretin 94.76% 90.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.41% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 93.71% 94.73%
CHEMBL226 P30542 Adenosine A1 receptor 92.84% 95.93%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 92.37% 86.92%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.24% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.47% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.41% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.00% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.98% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 88.25% 91.49%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.35% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.17% 96.09%
CHEMBL2581 P07339 Cathepsin D 87.03% 98.95%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.17% 91.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.00% 99.15%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.38% 95.83%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.75% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.44% 95.89%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 82.34% 83.57%
CHEMBL4208 P20618 Proteasome component C5 82.27% 90.00%

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.
Morus alba

Cross-Links

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PubChem 102422542
LOTUS LTS0228278
wikiData Q105208459