2-(3,5-Dimethoxyphenyl)furo[2,3-h]chromen-4-one

Details

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Internal ID c3b8e0d9-366e-4add-820c-89ffe4b1c6cd
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavones > Furanoflavones
IUPAC Name 2-(3,5-dimethoxyphenyl)furo[2,3-h]chromen-4-one
SMILES (Canonical) COC1=CC(=CC(=C1)C2=CC(=O)C3=C(O2)C4=C(C=C3)OC=C4)OC
SMILES (Isomeric) COC1=CC(=CC(=C1)C2=CC(=O)C3=C(O2)C4=C(C=C3)OC=C4)OC
InChI InChI=1S/C19H14O5/c1-21-12-7-11(8-13(9-12)22-2)18-10-16(20)14-3-4-17-15(5-6-23-17)19(14)24-18/h3-10H,1-2H3
InChI Key HTXJBXVLBQTZDI-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C19H14O5
Molecular Weight 322.30 g/mol
Exact Mass 322.08412354 g/mol
Topological Polar Surface Area (TPSA) 57.90 Ų
XlogP 3.50
Atomic LogP (AlogP) 4.22
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(3,5-Dimethoxyphenyl)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 + 0.9954 99.54%
Caco-2 + 0.6129 61.29%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.7555 75.55%
OATP2B1 inhibitior - 0.8606 86.06%
OATP1B1 inhibitior + 0.9442 94.42%
OATP1B3 inhibitior + 0.9455 94.55%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.7949 79.49%
P-glycoprotein inhibitior + 0.9261 92.61%
P-glycoprotein substrate - 0.7655 76.55%
CYP3A4 substrate + 0.5185 51.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7654 76.54%
CYP3A4 inhibition + 0.9381 93.81%
CYP2C9 inhibition + 0.9089 90.89%
CYP2C19 inhibition + 0.9637 96.37%
CYP2D6 inhibition + 0.8548 85.48%
CYP1A2 inhibition + 0.9542 95.42%
CYP2C8 inhibition + 0.4835 48.35%
CYP inhibitory promiscuity + 0.8967 89.67%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.3730 37.30%
Eye corrosion - 0.9489 94.89%
Eye irritation - 0.7173 71.73%
Skin irritation - 0.7083 70.83%
Skin corrosion - 0.9823 98.23%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6694 66.94%
Micronuclear + 0.8000 80.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.9000 90.00%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.7302 73.02%
Acute Oral Toxicity (c) III 0.8197 81.97%
Estrogen receptor binding + 0.9457 94.57%
Androgen receptor binding + 0.9314 93.14%
Thyroid receptor binding + 0.7059 70.59%
Glucocorticoid receptor binding + 0.8554 85.54%
Aromatase binding + 0.6924 69.24%
PPAR gamma + 0.8871 88.71%
Honey bee toxicity - 0.8411 84.11%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.8644 86.44%

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 98.05% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.88% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.25% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 94.16% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.50% 95.56%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 90.41% 94.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.33% 94.45%
CHEMBL1907 P15144 Aminopeptidase N 87.48% 93.31%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.35% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.17% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.03% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.87% 99.15%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 83.06% 93.65%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.42% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 82.27% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.71% 96.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.16% 85.14%

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 86046895
LOTUS LTS0235311
wikiData Q105033673