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[(2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate

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 e6cab707-258d-41a2-a511-12af416e3925
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name [(2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H24O17/c29-7-17-21(38)23(40)26(44-27(41)9-3-14(34)20(37)15(35)4-9)28(43-17)45-25-22(39)18-11(31)5-10(30)6-16(18)42-24(25)8-1-12(32)19(36)13(33)2-8/h1-6,17,21,23,26,28-38,40H,7H2/t17-,21+,23+,26-,28+/m1/s1
InChI Key QYLKPOARSREGIU-PLRKCHECSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C28H24O17
Molecular Weight 632.50 g/mol
Exact Mass 632.10134929 g/mol
Topological Polar Surface Area (TPSA) 294.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 0.15
H-Bond Acceptor 17
H-Bond Donor 11
Rotatable Bonds 6

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-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6249 62.49%
Caco-2 - 0.9047 90.47%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5589 55.89%
OATP2B1 inhibitior + 0.5850 58.50%
OATP1B1 inhibitior - 0.3286 32.86%
OATP1B3 inhibitior + 0.9680 96.80%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.6688 66.88%
P-glycoprotein inhibitior + 0.6721 67.21%
P-glycoprotein substrate - 0.5947 59.47%
CYP3A4 substrate + 0.6474 64.74%
CYP2C9 substrate - 0.6401 64.01%
CYP2D6 substrate - 0.8662 86.62%
CYP3A4 inhibition - 0.9184 91.84%
CYP2C9 inhibition - 0.9174 91.74%
CYP2C19 inhibition - 0.9299 92.99%
CYP2D6 inhibition - 0.9641 96.41%
CYP1A2 inhibition - 0.9320 93.20%
CYP2C8 inhibition + 0.8374 83.74%
CYP inhibitory promiscuity - 0.8782 87.82%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7263 72.63%
Eye corrosion - 0.9928 99.28%
Eye irritation - 0.8685 86.85%
Skin irritation - 0.8274 82.74%
Skin corrosion - 0.9638 96.38%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8489 84.89%
Micronuclear + 0.6633 66.33%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.9201 92.01%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.9273 92.73%
Acute Oral Toxicity (c) IV 0.4205 42.05%
Estrogen receptor binding + 0.8035 80.35%
Androgen receptor binding + 0.7357 73.57%
Thyroid receptor binding + 0.5155 51.55%
Glucocorticoid receptor binding + 0.6093 60.93%
Aromatase binding - 0.4906 49.06%
PPAR gamma + 0.6762 67.62%
Honey bee toxicity - 0.7853 78.53%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6150 61.50%
Fish aquatic toxicity + 0.8695 86.95%

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%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 99.05% 95.64%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.24% 89.00%
CHEMBL3194 P02766 Transthyretin 95.97% 90.71%
CHEMBL1951 P21397 Monoamine oxidase A 95.71% 91.49%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.54% 99.17%
CHEMBL2581 P07339 Cathepsin D 94.08% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.68% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.68% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 87.66% 94.73%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 86.46% 97.53%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 85.65% 94.42%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.45% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.32% 96.21%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.66% 83.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 83.33% 95.78%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.23% 96.09%
CHEMBL4208 P20618 Proteasome component C5 83.18% 90.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.14% 89.34%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.97% 99.23%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.61% 96.95%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.52% 86.92%
CHEMBL2424 Q04760 Glyoxalase I 80.08% 91.67%

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.
There are no matching plants.

Cross-Links

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PubChem 102156381
LOTUS LTS0121911
wikiData Q105230241