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3,6-Dimethoxy-6'',6''-dimethyl-3',4'-methylenedioxypyrano[2,3:7,8]flavone

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 41a4173d-fc2f-4dfa-8197-679c794f5fa1
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Pyranoflavonoids
IUPAC Name 2-(1,3-benzodioxol-5-yl)-3,6-dimethoxy-8,8-dimethylpyrano[2,3-h]chromen-4-one
SMILES (Canonical) CC1(C=CC2=C3C(=CC(=C2O1)OC)C(=O)C(=C(O3)C4=CC5=C(C=C4)OCO5)OC)C
SMILES (Isomeric) CC1(C=CC2=C3C(=CC(=C2O1)OC)C(=O)C(=C(O3)C4=CC5=C(C=C4)OCO5)OC)C
InChI InChI=1S/C23H20O7/c1-23(2)8-7-13-20-14(10-17(25-3)21(13)30-23)18(24)22(26-4)19(29-20)12-5-6-15-16(9-12)28-11-27-15/h5-10H,11H2,1-4H3
InChI Key WNOFGVICQRDQSB-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C23H20O7
Molecular Weight 408.40 g/mol
Exact Mass 408.12090297 g/mol
Topological Polar Surface Area (TPSA) 72.50 Ų
XlogP 4.10
Atomic LogP (AlogP) 4.39
H-Bond Acceptor 7
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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LMPK12111591

2D Structure

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2D Structure of 3,6-Dimethoxy-6'',6''-dimethyl-3',4'-methylenedioxypyrano[2,3:7,8]flavone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9897 98.97%
Caco-2 + 0.5866 58.66%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.7730 77.30%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9445 94.45%
OATP1B3 inhibitior + 0.9564 95.64%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9419 94.19%
P-glycoprotein inhibitior + 0.9304 93.04%
P-glycoprotein substrate - 0.6394 63.94%
CYP3A4 substrate + 0.6321 63.21%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8223 82.23%
CYP3A4 inhibition + 0.9676 96.76%
CYP2C9 inhibition + 0.6848 68.48%
CYP2C19 inhibition + 0.9288 92.88%
CYP2D6 inhibition + 0.5597 55.97%
CYP1A2 inhibition - 0.6490 64.90%
CYP2C8 inhibition + 0.5792 57.92%
CYP inhibitory promiscuity + 0.9229 92.29%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Danger 0.4045 40.45%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.8435 84.35%
Skin irritation - 0.8041 80.41%
Skin corrosion - 0.9558 95.58%
Ames mutagenesis + 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7668 76.68%
Micronuclear + 0.6774 67.74%
Hepatotoxicity + 0.5051 50.51%
skin sensitisation - 0.7215 72.15%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity + 0.5940 59.40%
Acute Oral Toxicity (c) III 0.5168 51.68%
Estrogen receptor binding + 0.9192 91.92%
Androgen receptor binding + 0.7585 75.85%
Thyroid receptor binding + 0.7771 77.71%
Glucocorticoid receptor binding + 0.9250 92.50%
Aromatase binding + 0.6301 63.01%
PPAR gamma + 0.8709 87.09%
Honey bee toxicity - 0.7171 71.71%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9858 98.58%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.43% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.10% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 98.53% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.76% 89.00%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 95.18% 85.30%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 94.46% 80.96%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.11% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 93.54% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.02% 86.33%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 92.48% 94.80%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.15% 95.56%
CHEMBL2581 P07339 Cathepsin D 91.06% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.05% 85.14%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.80% 97.14%
CHEMBL1937 Q92769 Histone deacetylase 2 86.99% 94.75%
CHEMBL2535 P11166 Glucose transporter 86.45% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.04% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.84% 96.09%
CHEMBL2717 Q9HCR9 Phosphodiesterase 11A 83.54% 85.00%
CHEMBL1907 P15144 Aminopeptidase N 83.48% 93.31%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.08% 100.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 81.42% 95.78%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.34% 99.23%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 81.03% 95.53%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.84% 96.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.70% 95.71%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.66% 93.99%

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 12820520
LOTUS LTS0136798
wikiData Q105309197