Quercetin 3,7-di-O-sulfate

Details

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Internal ID 748306e2-d21d-4e53-8ee3-da6ad3c665dc
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavones
IUPAC Name [2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-sulfooxychromen-7-yl] hydrogen sulfate
SMILES (Canonical) C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OS(=O)(=O)O)O)OS(=O)(=O)O)O)O
SMILES (Isomeric) C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OS(=O)(=O)O)O)OS(=O)(=O)O)O)O
InChI InChI=1S/C15H10O13S2/c16-8-2-1-6(3-9(8)17)14-15(28-30(23,24)25)13(19)12-10(18)4-7(5-11(12)26-14)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)
InChI Key WFXOPUUONQJQRD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H10O13S2
Molecular Weight 462.40 g/mol
Exact Mass 461.95628272 g/mol
Topological Polar Surface Area (TPSA) 231.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 0.94
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

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CHEBI:187546
LMPK12112307
[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-sulooxychromen-7-yl] hydrogen sulate

2D Structure

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2D Structure of Quercetin 3,7-di-O-sulfate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7806 78.06%
Caco-2 - 0.8450 84.50%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5327 53.27%
OATP2B1 inhibitior + 0.5767 57.67%
OATP1B1 inhibitior + 0.9512 95.12%
OATP1B3 inhibitior + 0.9505 95.05%
MATE1 inhibitior - 0.5200 52.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.6140 61.40%
P-glycoprotein inhibitior - 0.6035 60.35%
P-glycoprotein substrate - 0.8996 89.96%
CYP3A4 substrate + 0.5678 56.78%
CYP2C9 substrate - 0.6362 63.62%
CYP2D6 substrate - 0.8654 86.54%
CYP3A4 inhibition - 0.9451 94.51%
CYP2C9 inhibition - 0.7079 70.79%
CYP2C19 inhibition - 0.7982 79.82%
CYP2D6 inhibition - 0.8928 89.28%
CYP1A2 inhibition - 0.5455 54.55%
CYP2C8 inhibition + 0.8736 87.36%
CYP inhibitory promiscuity - 0.7935 79.35%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) + 0.5413 54.13%
Carcinogenicity (trinary) Non-required 0.6480 64.80%
Eye corrosion - 0.9146 91.46%
Eye irritation - 0.5093 50.93%
Skin irritation - 0.7519 75.19%
Skin corrosion - 0.8541 85.41%
Ames mutagenesis + 0.6436 64.36%
Human Ether-a-go-go-Related Gene inhibition - 0.5959 59.59%
Micronuclear + 0.9200 92.00%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation - 0.8460 84.60%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity + 0.4780 47.80%
Acute Oral Toxicity (c) III 0.5999 59.99%
Estrogen receptor binding + 0.6739 67.39%
Androgen receptor binding + 0.9171 91.71%
Thyroid receptor binding - 0.6658 66.58%
Glucocorticoid receptor binding + 0.5501 55.01%
Aromatase binding - 0.5823 58.23%
PPAR gamma + 0.6851 68.51%
Honey bee toxicity - 0.7984 79.84%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5150 51.50%
Fish aquatic toxicity + 0.9878 98.78%

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 97.10% 91.11%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 95.83% 99.15%
CHEMBL1951 P21397 Monoamine oxidase A 94.18% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.93% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.68% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.09% 94.00%
CHEMBL2581 P07339 Cathepsin D 92.00% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 90.86% 94.73%
CHEMBL3194 P02766 Transthyretin 88.73% 90.71%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 84.51% 95.53%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.48% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.72% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.93% 94.45%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 82.52% 80.78%
CHEMBL1929 P47989 Xanthine dehydrogenase 81.27% 96.12%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.44% 86.92%

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.
Reaumuria vermiculata

Cross-Links

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PubChem 12988287
LOTUS LTS0012630
wikiData Q105304244