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6-(1,3-Benzodioxol-5-yl)-4-methoxyfuro[3,2-g]chromen-5-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 5de8a9b4-6e65-4a18-8b23-63e04842a850
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-2-enes > Isoflavones
IUPAC Name 6-(1,3-benzodioxol-5-yl)-4-methoxyfuro[3,2-g]chromen-5-one
SMILES (Canonical) COC1=C2C=COC2=CC3=C1C(=O)C(=CO3)C4=CC5=C(C=C4)OCO5
SMILES (Isomeric) COC1=C2C=COC2=CC3=C1C(=O)C(=CO3)C4=CC5=C(C=C4)OCO5
InChI InChI=1S/C19H12O6/c1-21-19-11-4-5-22-14(11)7-16-17(19)18(20)12(8-23-16)10-2-3-13-15(6-10)25-9-24-13/h2-8H,9H2,1H3
InChI Key FRVADZRMUKVHBJ-UHFFFAOYSA-N
Popularity 0 references 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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There are no found synonyms.

2D Structure

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2D Structure of 6-(1,3-Benzodioxol-5-yl)-4-methoxyfuro[3,2-g]chromen-5-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 + 0.6639 66.39%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7601 76.01%
OATP2B1 inhibitior - 0.8647 86.47%
OATP1B1 inhibitior + 0.9565 95.65%
OATP1B3 inhibitior + 0.9840 98.40%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.6115 61.15%
P-glycoprotein inhibitior + 0.8005 80.05%
P-glycoprotein substrate - 0.8579 85.79%
CYP3A4 substrate + 0.5612 56.12%
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 - 0.6098 60.98%
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 - 0.6656 66.56%
Skin irritation - 0.7125 71.25%
Skin corrosion - 0.9625 96.25%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6593 65.93%
Micronuclear + 0.8074 80.74%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation - 0.7663 76.63%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.5929 59.29%
Acute Oral Toxicity (c) III 0.7452 74.52%
Estrogen receptor binding + 0.9400 94.00%
Androgen receptor binding + 0.8691 86.91%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.8717 87.17%
Aromatase binding + 0.7438 74.38%
PPAR gamma + 0.7498 74.98%
Honey bee toxicity - 0.7837 78.37%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6000 60.00%
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 99.24% 96.77%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.64% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.41% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.74% 98.95%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 95.97% 80.96%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 93.11% 94.80%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.89% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.42% 89.00%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 91.41% 94.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.74% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 90.62% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.17% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.04% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.03% 96.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.29% 92.62%
CHEMBL4302 P08183 P-glycoprotein 1 86.92% 92.98%
CHEMBL5747 Q92793 CREB-binding protein 86.80% 95.12%
CHEMBL2717 Q9HCR9 Phosphodiesterase 11A 86.76% 85.00%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 85.87% 82.67%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.41% 99.23%
CHEMBL5543 Q9Y463 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 85.04% 94.70%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.96% 96.00%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 83.28% 93.24%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.20% 93.99%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 82.61% 95.78%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 82.46% 92.38%
CHEMBL1907 P15144 Aminopeptidase N 82.27% 93.31%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.54% 96.67%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 80.53% 90.95%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.42% 95.83%
CHEMBL3438 Q05513 Protein kinase C zeta 80.39% 88.48%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.24% 94.42%

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 5317476
NPASS NPC15706
LOTUS LTS0010125
wikiData Q105105507