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3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

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 4d213e73-9764-4c35-b87f-5058ea2ebb13
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H50O20/c1-14(2)5-10-18-20(54-37-31(50)28(47)25(44)21(12-40)55-37)11-19(42)23-27(46)35(33(57-34(18)23)16-6-8-17(52-4)9-7-16)58-39-36(30(49)24(43)15(3)53-39)59-38-32(51)29(48)26(45)22(13-41)56-38/h5-9,11,15,21-22,24-26,28-32,36-45,47-51H,10,12-13H2,1-4H3/t15-,21+,22+,24-,25+,26+,28-,29-,30+,31+,32+,36+,37+,38-,39+/m0/s1
InChI Key SVXJDTNFJXKATR-LINGPWOUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H50O20
Molecular Weight 838.80 g/mol
Exact Mass 838.28954398 g/mol
Topological Polar Surface Area (TPSA) 313.00 Ų
XlogP 0.10
Atomic LogP (AlogP) -2.11
H-Bond Acceptor 20
H-Bond Donor 11
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8164 81.64%
Caco-2 - 0.9286 92.86%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.6461 64.61%
OATP2B1 inhibitior - 0.7196 71.96%
OATP1B1 inhibitior + 0.8832 88.32%
OATP1B3 inhibitior + 0.9556 95.56%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8925 89.25%
P-glycoprotein inhibitior + 0.6656 66.56%
P-glycoprotein substrate + 0.5521 55.21%
CYP3A4 substrate + 0.6773 67.73%
CYP2C9 substrate - 0.8387 83.87%
CYP2D6 substrate - 0.8462 84.62%
CYP3A4 inhibition - 0.9605 96.05%
CYP2C9 inhibition - 0.7520 75.20%
CYP2C19 inhibition - 0.6564 65.64%
CYP2D6 inhibition - 0.8523 85.23%
CYP1A2 inhibition - 0.7720 77.20%
CYP2C8 inhibition + 0.6933 69.33%
CYP inhibitory promiscuity - 0.5971 59.71%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7249 72.49%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9080 90.80%
Skin irritation - 0.8116 81.16%
Skin corrosion - 0.9490 94.90%
Ames mutagenesis + 0.5072 50.72%
Human Ether-a-go-go-Related Gene inhibition + 0.7846 78.46%
Micronuclear - 0.5167 51.67%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8660 86.60%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.8192 81.92%
Acute Oral Toxicity (c) III 0.6499 64.99%
Estrogen receptor binding + 0.8079 80.79%
Androgen receptor binding + 0.6641 66.41%
Thyroid receptor binding + 0.5419 54.19%
Glucocorticoid receptor binding + 0.5890 58.90%
Aromatase binding + 0.5588 55.88%
PPAR gamma + 0.7249 72.49%
Honey bee toxicity - 0.6792 67.92%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9594 95.94%

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 99.87% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.95% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 95.41% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.29% 89.00%
CHEMBL2581 P07339 Cathepsin D 95.09% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.14% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.98% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 93.59% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.64% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.46% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.25% 99.15%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.02% 96.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.43% 86.92%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.55% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.19% 97.36%
CHEMBL4208 P20618 Proteasome component C5 84.04% 90.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.81% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.33% 95.89%

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.
Epimedium sagittatum

Cross-Links

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PubChem 163090237
LOTUS LTS0054595
wikiData Q105262509