Velutin

Details

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Internal ID e8f972de-b9e5-4123-91e8-d60032dfaf9e
Taxonomy Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
IUPAC Name 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one
SMILES (Canonical) COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)OC)O
SMILES (Isomeric) COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)OC)O
InChI InChI=1S/C17H14O6/c1-21-10-6-12(19)17-13(20)8-14(23-16(17)7-10)9-3-4-11(18)15(5-9)22-2/h3-8,18-19H,1-2H3
InChI Key ROCUOVBWAWAQFD-UHFFFAOYSA-N
Popularity 48 references in papers

Physical and Chemical Properties

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Molecular Formula C17H14O6
Molecular Weight 314.29 g/mol
Exact Mass 314.07903816 g/mol
Topological Polar Surface Area (TPSA) 85.20 Ų
XlogP 2.00
Atomic LogP (AlogP) 2.89
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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25739-41-7
Flavoyadorigenin B
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one
UNII-CT1Q4E0I0W
CT1Q4E0I0W
Luteolin 7,3'-dimethyl ether
5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one
3',7-DIMETHYLLUTEOLIN
CHRYSOERIOL 7-METHYL ETHER
4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Velutin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9730 97.30%
Caco-2 + 0.7957 79.57%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8156 81.56%
OATP2B1 inhibitior - 0.5662 56.62%
OATP1B1 inhibitior + 0.9384 93.84%
OATP1B3 inhibitior + 0.9738 97.38%
MATE1 inhibitior + 0.5400 54.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.7229 72.29%
P-glycoprotein inhibitior + 0.5862 58.62%
P-glycoprotein substrate - 0.8973 89.73%
CYP3A4 substrate - 0.5060 50.60%
CYP2C9 substrate - 0.6401 64.01%
CYP2D6 substrate - 0.8296 82.96%
CYP3A4 inhibition - 0.5571 55.71%
CYP2C9 inhibition + 0.7766 77.66%
CYP2C19 inhibition + 0.8962 89.62%
CYP2D6 inhibition - 0.7334 73.34%
CYP1A2 inhibition + 0.8679 86.79%
CYP2C8 inhibition + 0.7921 79.21%
CYP inhibitory promiscuity + 0.7750 77.50%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6135 61.35%
Eye corrosion - 0.9782 97.82%
Eye irritation + 0.8369 83.69%
Skin irritation - 0.6511 65.11%
Skin corrosion - 0.9662 96.62%
Ames mutagenesis - 0.5228 52.28%
Human Ether-a-go-go-Related Gene inhibition - 0.7692 76.92%
Micronuclear + 0.9200 92.00%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.9410 94.10%
Respiratory toxicity - 0.6222 62.22%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.6625 66.25%
Acute Oral Toxicity (c) III 0.5602 56.02%
Estrogen receptor binding + 0.9217 92.17%
Androgen receptor binding + 0.8549 85.49%
Thyroid receptor binding + 0.6482 64.82%
Glucocorticoid receptor binding + 0.8873 88.73%
Aromatase binding + 0.8521 85.21%
PPAR gamma + 0.7933 79.33%
Honey bee toxicity - 0.8471 84.71%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5349 53.49%
Fish aquatic toxicity + 0.8898 88.98%

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 97.69% 91.11%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 97.14% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.85% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.96% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.87% 95.56%
CHEMBL3194 P02766 Transthyretin 91.75% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.67% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.33% 86.33%
CHEMBL2581 P07339 Cathepsin D 89.86% 98.95%
CHEMBL1907 P15144 Aminopeptidase N 85.81% 93.31%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.52% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.90% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.71% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 82.66% 94.73%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 82.44% 95.78%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 82.28% 93.65%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.15% 95.50%
CHEMBL3438 Q05513 Protein kinase C zeta 80.76% 88.48%
CHEMBL4208 P20618 Proteasome component C5 80.64% 90.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.55% 86.92%

Cross-Links

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PubChem 5464381
NPASS NPC137062
LOTUS LTS0048337
wikiData Q15427946