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2-(6-Methoxy-1,3-benzodioxol-5-yl)furo[2,3-h]chromen-4-one

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 709d3998-e600-48fb-b806-a93b94752321
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavones > Furanoflavones
IUPAC Name 2-(6-methoxy-1,3-benzodioxol-5-yl)furo[2,3-h]chromen-4-one
SMILES (Canonical) COC1=CC2=C(C=C1C3=CC(=O)C4=C(O3)C5=C(C=C4)OC=C5)OCO2
SMILES (Isomeric) COC1=CC2=C(C=C1C3=CC(=O)C4=C(O3)C5=C(C=C4)OC=C5)OCO2
InChI InChI=1S/C19H12O6/c1-21-15-8-18-17(23-9-24-18)6-12(15)16-7-13(20)10-2-3-14-11(4-5-22-14)19(10)25-16/h2-8H,9H2,1H3
InChI Key BRFFHCOMPMJEIK-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C19H12O6
Molecular Weight 336.30 g/mol
Exact Mass 336.06338810 g/mol
Topological Polar Surface Area (TPSA) 67.10 Ų
XlogP 3.40
Atomic LogP (AlogP) 3.94
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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2-(6-methoxy-1,3-benzodioxol-5-yl)furo[2,3-h]chromen-4-one
InChI=1/C19H12O6/c1-21-15-8-18-17(23-9-24-18)6-12(15)16-7-13(20)10-2-3-14-11(4-5-22-14)19(10)25-16/h2-8H,9H2,1H3

2D Structure

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2D Structure of 2-(6-Methoxy-1,3-benzodioxol-5-yl)furo[2,3-h]chromen-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9913 99.13%
Caco-2 + 0.6108 61.08%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7601 76.01%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9370 93.70%
OATP1B3 inhibitior + 0.9840 98.40%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.7030 70.30%
P-glycoprotein inhibitior + 0.9139 91.39%
P-glycoprotein substrate - 0.5696 56.96%
CYP3A4 substrate + 0.5797 57.97%
CYP2C9 substrate - 0.8423 84.23%
CYP2D6 substrate - 0.8020 80.20%
CYP3A4 inhibition + 0.9290 92.90%
CYP2C9 inhibition + 0.9213 92.13%
CYP2C19 inhibition + 0.9644 96.44%
CYP2D6 inhibition + 0.7467 74.67%
CYP1A2 inhibition + 0.7104 71.04%
CYP2C8 inhibition + 0.4689 46.89%
CYP inhibitory promiscuity + 0.9403 94.03%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4141 41.41%
Eye corrosion - 0.9698 96.98%
Eye irritation - 0.7408 74.08%
Skin irritation - 0.7125 71.25%
Skin corrosion - 0.9625 96.25%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4439 44.39%
Micronuclear + 0.8074 80.74%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.7663 76.63%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.6296 62.96%
Acute Oral Toxicity (c) III 0.7452 74.52%
Estrogen receptor binding + 0.8895 88.95%
Androgen receptor binding + 0.8751 87.51%
Thyroid receptor binding + 0.6467 64.67%
Glucocorticoid receptor binding + 0.8896 88.96%
Aromatase binding + 0.5765 57.65%
PPAR gamma + 0.8527 85.27%
Honey bee toxicity - 0.8025 80.25%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9349 93.49%

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
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 98.68% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.20% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.87% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.49% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.24% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 91.51% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.23% 94.00%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 90.82% 94.03%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 90.50% 89.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.35% 86.33%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 87.04% 85.30%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.94% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.89% 94.45%
CHEMBL2535 P11166 Glucose transporter 86.20% 98.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.42% 92.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.37% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.97% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.06% 95.89%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.22% 94.80%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 82.17% 92.38%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.91% 96.00%
CHEMBL5747 Q92793 CREB-binding protein 81.37% 95.12%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.66% 96.21%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.63% 90.71%

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.
Pongamia pinnata

Cross-Links

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PubChem 11638585
LOTUS LTS0052566
wikiData Q104944756