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Velloquercetin

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 dd42a704-0ea4-4337-a6fe-e5e1735f3d71
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavones > 6-prenylated flavones
IUPAC Name 7-(3,4-dihydroxyphenyl)-4,6-dihydroxy-2-prop-1-en-2-yl-2,3-dihydrofuro[3,2-g]chromen-5-one
SMILES (Canonical) CC(=C)C1CC2=C(O1)C=C3C(=C2O)C(=O)C(=C(O3)C4=CC(=C(C=C4)O)O)O
SMILES (Isomeric) CC(=C)C1CC2=C(O1)C=C3C(=C2O)C(=O)C(=C(O3)C4=CC(=C(C=C4)O)O)O
InChI InChI=1S/C20H16O7/c1-8(2)13-6-10-14(26-13)7-15-16(17(10)23)18(24)19(25)20(27-15)9-3-4-11(21)12(22)5-9/h3-5,7,13,21-23,25H,1,6H2,2H3
InChI Key YFDRNZOCVRPNBL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H16O7
Molecular Weight 368.30 g/mol
Exact Mass 368.08960285 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 3.16
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

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139955-63-8
7-(3,4-dihydroxyphenyl)-4,6-dihydroxy-2-prop-1-en-2-yl-2,3-dihydrofuro[3,2-g]chromen-5-one
CHEBI:9941
DTXSID50331896
LMPK12112283
ZINC00899089
2''-isopropenyldihydrofurano(4'',5'':6,7)quercetin
Q27108524
7-(3,4-dihydroxyphenyl)-4,6-dihydroxy-2-(prop-1-en-2-yl)-2,3-dihydro-5H-furo[3,2-g]chromen-5-one

2D Structure

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2D Structure of Velloquercetin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9912 99.12%
Caco-2 - 0.8217 82.17%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7582 75.82%
OATP2B1 inhibitior - 0.5493 54.93%
OATP1B1 inhibitior + 0.9427 94.27%
OATP1B3 inhibitior + 0.9735 97.35%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.6199 61.99%
P-glycoprotein inhibitior - 0.5922 59.22%
P-glycoprotein substrate - 0.6347 63.47%
CYP3A4 substrate + 0.6003 60.03%
CYP2C9 substrate - 0.6117 61.17%
CYP2D6 substrate - 0.8228 82.28%
CYP3A4 inhibition - 0.7170 71.70%
CYP2C9 inhibition + 0.7792 77.92%
CYP2C19 inhibition + 0.7545 75.45%
CYP2D6 inhibition - 0.8738 87.38%
CYP1A2 inhibition + 0.6886 68.86%
CYP2C8 inhibition + 0.7799 77.99%
CYP inhibitory promiscuity + 0.6406 64.06%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5560 55.60%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.6503 65.03%
Skin irritation - 0.6820 68.20%
Skin corrosion - 0.9147 91.47%
Ames mutagenesis + 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5334 53.34%
Micronuclear + 0.6659 66.59%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.7027 70.27%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.8847 88.47%
Acute Oral Toxicity (c) II 0.3679 36.79%
Estrogen receptor binding + 0.8068 80.68%
Androgen receptor binding + 0.7607 76.07%
Thyroid receptor binding + 0.6883 68.83%
Glucocorticoid receptor binding + 0.8191 81.91%
Aromatase binding + 0.7310 73.10%
PPAR gamma + 0.8166 81.66%
Honey bee toxicity - 0.6929 69.29%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9918 99.18%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.52% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.47% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.34% 89.00%
CHEMBL2581 P07339 Cathepsin D 96.00% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.82% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.40% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 89.95% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.34% 99.23%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 87.87% 85.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.63% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.58% 86.33%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.56% 94.80%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.02% 90.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.88% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.38% 100.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.30% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.28% 96.09%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 84.33% 83.10%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.54% 95.89%
CHEMBL217 P14416 Dopamine D2 receptor 83.35% 95.62%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.11% 93.40%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 81.76% 93.65%
CHEMBL5408 Q9UHD2 Serine/threonine-protein kinase TBK1 80.99% 90.48%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 80.87% 80.96%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 80.07% 95.53%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 80.07% 95.64%

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.
Vellozia streptophylla

Cross-Links

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PubChem 442663
LOTUS LTS0017313
wikiData Q27108524