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[(2R,3R,4S,5R,6S)-6-[3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

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 40824a29-df0d-4e99-9fad-9ea6949b8a01
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [(2R,3R,4S,5R,6S)-6-[3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H46O22/c1-16-37(63-42-35(55)31(51)28(48)24(14-43)61-42)33(53)36(56)40(58-16)64-39-30(50)27-22(46)12-21(13-23(27)60-38(39)18-5-9-20(45)10-6-18)59-41-34(54)32(52)29(49)25(62-41)15-57-26(47)11-4-17-2-7-19(44)8-3-17/h2-13,16,24-25,28-29,31-37,40-46,48-49,51-56H,14-15H2,1H3/b11-4+/t16-,24+,25+,28-,29-,31-,32-,33-,34+,35+,36+,37-,40-,41+,42-/m0/s1
InChI Key CSFBINGQSHIQFT-FJMSEQIISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H46O22
Molecular Weight 902.80 g/mol
Exact Mass 902.24807309 g/mol
Topological Polar Surface Area (TPSA) 351.00 Ų
XlogP -0.40
Atomic LogP (AlogP) -1.95
H-Bond Acceptor 22
H-Bond Donor 12
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4S,5R,6S)-6-[3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5206 52.06%
Caco-2 - 0.8770 87.70%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.6000 60.00%
OATP2B1 inhibitior - 0.7156 71.56%
OATP1B1 inhibitior + 0.8750 87.50%
OATP1B3 inhibitior + 0.9821 98.21%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7010 70.10%
P-glycoprotein inhibitior + 0.7077 70.77%
P-glycoprotein substrate + 0.5686 56.86%
CYP3A4 substrate + 0.6908 69.08%
CYP2C9 substrate - 0.8173 81.73%
CYP2D6 substrate - 0.8760 87.60%
CYP3A4 inhibition - 0.9447 94.47%
CYP2C9 inhibition - 0.8753 87.53%
CYP2C19 inhibition - 0.8811 88.11%
CYP2D6 inhibition - 0.9526 95.26%
CYP1A2 inhibition - 0.9136 91.36%
CYP2C8 inhibition + 0.8311 83.11%
CYP inhibitory promiscuity - 0.7318 73.18%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6612 66.12%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9033 90.33%
Skin irritation - 0.8395 83.95%
Skin corrosion - 0.9516 95.16%
Ames mutagenesis - 0.5437 54.37%
Human Ether-a-go-go-Related Gene inhibition + 0.8055 80.55%
Micronuclear + 0.6433 64.33%
Hepatotoxicity - 0.7571 75.71%
skin sensitisation - 0.8908 89.08%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.9160 91.60%
Acute Oral Toxicity (c) III 0.5224 52.24%
Estrogen receptor binding + 0.7696 76.96%
Androgen receptor binding + 0.6784 67.84%
Thyroid receptor binding + 0.5662 56.62%
Glucocorticoid receptor binding + 0.6531 65.31%
Aromatase binding + 0.5392 53.92%
PPAR gamma + 0.7327 73.27%
Honey bee toxicity - 0.6861 68.61%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9345 93.45%

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 99.53% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.08% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.83% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.36% 86.33%
CHEMBL2581 P07339 Cathepsin D 96.04% 98.95%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 93.72% 95.64%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.70% 96.00%
CHEMBL3194 P02766 Transthyretin 92.58% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.38% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 91.65% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.82% 97.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 90.53% 86.92%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.53% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.29% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.12% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.48% 94.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 86.37% 95.78%
CHEMBL242 Q92731 Estrogen receptor beta 84.30% 98.35%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.19% 99.15%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.26% 95.89%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.81% 91.71%
CHEMBL4208 P20618 Proteasome component C5 80.65% 90.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.31% 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.
Reseda muricata

Cross-Links

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PubChem 163190079
LOTUS LTS0229209
wikiData Q104969174