Quercetin 4'-O-galactoside

Details

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Internal ID 27e3fbb9-f16c-461f-9d1a-3e107ba43faf
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
IUPAC Name 3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
SMILES (Canonical) C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
SMILES (Isomeric) C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O
InChI InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15+,17+,19-,21-/m1/s1
InChI Key OIUBYZLTFSLSBY-HMFCTUEFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C21H20O12
Molecular Weight 464.40 g/mol
Exact Mass 464.09547607 g/mol
Topological Polar Surface Area (TPSA) 207.00 Ų
XlogP 0.40
Atomic LogP (AlogP) -0.54
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 4

Synonyms

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AKOS040762714
381728-34-3

2D Structure

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2D Structure of Quercetin 4'-O-galactoside

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5116 51.16%
Caco-2 - 0.9373 93.73%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6068 60.68%
OATP2B1 inhibitior + 0.5911 59.11%
OATP1B1 inhibitior + 0.8926 89.26%
OATP1B3 inhibitior + 0.9265 92.65%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.5686 56.86%
P-glycoprotein inhibitior - 0.6025 60.25%
P-glycoprotein substrate - 0.6577 65.77%
CYP3A4 substrate + 0.6235 62.35%
CYP2C9 substrate - 0.6762 67.62%
CYP2D6 substrate - 0.8575 85.75%
CYP3A4 inhibition - 0.9193 91.93%
CYP2C9 inhibition - 0.9296 92.96%
CYP2C19 inhibition - 0.9289 92.89%
CYP2D6 inhibition - 0.9513 95.13%
CYP1A2 inhibition - 0.9084 90.84%
CYP2C8 inhibition + 0.9186 91.86%
CYP inhibitory promiscuity - 0.7728 77.28%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7144 71.44%
Eye corrosion - 0.9930 99.30%
Eye irritation - 0.8575 85.75%
Skin irritation - 0.8036 80.36%
Skin corrosion - 0.9691 96.91%
Ames mutagenesis + 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6042 60.42%
Micronuclear + 0.6533 65.33%
Hepatotoxicity - 0.6071 60.71%
skin sensitisation - 0.9122 91.22%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.8736 87.36%
Acute Oral Toxicity (c) III 0.4045 40.45%
Estrogen receptor binding + 0.7296 72.96%
Androgen receptor binding + 0.6144 61.44%
Thyroid receptor binding + 0.5730 57.30%
Glucocorticoid receptor binding + 0.5829 58.29%
Aromatase binding + 0.5648 56.48%
PPAR gamma + 0.7459 74.59%
Honey bee toxicity - 0.7620 76.20%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6499 64.99%
Fish aquatic toxicity + 0.8218 82.18%

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 98.70% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.17% 89.00%
CHEMBL2581 P07339 Cathepsin D 95.72% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.32% 94.00%
CHEMBL3194 P02766 Transthyretin 93.76% 90.71%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 92.77% 95.64%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 92.65% 95.78%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.95% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 91.67% 91.49%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.78% 86.92%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.69% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 88.56% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.81% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.08% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.07% 96.09%
CHEMBL2424 Q04760 Glyoxalase I 83.78% 91.67%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.31% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.97% 96.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.29% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.11% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.75% 90.71%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 80.01% 83.57%

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.
Cornulaca monacantha
Hydrocotyle ranunculoides
Rhododendron irroratum

Cross-Links

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PubChem 91363802
NPASS NPC41561
LOTUS LTS0116194
wikiData Q105192758