4-methoxy-7,7-dimethyl-1H-furo[3,4-f]chromen-3-one

Details

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Internal ID adb1d809-b377-494e-b719-d89ae620ca31
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
IUPAC Name 4-methoxy-7,7-dimethyl-1H-furo[3,4-f]chromen-3-one
SMILES (Canonical) CC1(C=CC2=C3COC(=O)C3=C(C=C2O1)OC)C
SMILES (Isomeric) CC1(C=CC2=C3COC(=O)C3=C(C=C2O1)OC)C
InChI InChI=1S/C14H14O4/c1-14(2)5-4-8-9-7-17-13(15)12(9)11(16-3)6-10(8)18-14/h4-6H,7H2,1-3H3
InChI Key SXTUNBQEJGJBCJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C14H14O4
Molecular Weight 246.26 g/mol
Exact Mass 246.08920892 g/mol
Topological Polar Surface Area (TPSA) 44.80 Ų
XlogP 2.20
Atomic LogP (AlogP) 2.55
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-methoxy-7,7-dimethyl-1H-furo[3,4-f]chromen-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9925 99.25%
Caco-2 + 0.8527 85.27%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.7701 77.01%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9588 95.88%
OATP1B3 inhibitior + 0.9543 95.43%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.6123 61.23%
P-glycoprotein inhibitior - 0.9131 91.31%
P-glycoprotein substrate - 0.8028 80.28%
CYP3A4 substrate + 0.5556 55.56%
CYP2C9 substrate - 0.6085 60.85%
CYP2D6 substrate - 0.8471 84.71%
CYP3A4 inhibition + 0.7084 70.84%
CYP2C9 inhibition + 0.6985 69.85%
CYP2C19 inhibition + 0.9081 90.81%
CYP2D6 inhibition + 0.6115 61.15%
CYP1A2 inhibition + 0.7834 78.34%
CYP2C8 inhibition - 0.8066 80.66%
CYP inhibitory promiscuity + 0.8268 82.68%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Danger 0.4181 41.81%
Eye corrosion - 0.9687 96.87%
Eye irritation + 0.8418 84.18%
Skin irritation - 0.8048 80.48%
Skin corrosion - 0.9673 96.73%
Ames mutagenesis + 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4596 45.96%
Micronuclear + 0.5274 52.74%
Hepatotoxicity + 0.6949 69.49%
skin sensitisation - 0.6472 64.72%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.6000 60.00%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity + 0.7112 71.12%
Acute Oral Toxicity (c) II 0.4246 42.46%
Estrogen receptor binding + 0.8888 88.88%
Androgen receptor binding - 0.5201 52.01%
Thyroid receptor binding - 0.5594 55.94%
Glucocorticoid receptor binding + 0.6206 62.06%
Aromatase binding + 0.5491 54.91%
PPAR gamma + 0.7148 71.48%
Honey bee toxicity - 0.8190 81.90%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9566 95.66%

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 98.12% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.23% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.67% 86.33%
CHEMBL4208 P20618 Proteasome component C5 92.53% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.39% 95.56%
CHEMBL2581 P07339 Cathepsin D 92.11% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.93% 96.77%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.56% 96.09%
CHEMBL2535 P11166 Glucose transporter 89.84% 98.75%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 89.26% 85.30%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.44% 97.14%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.43% 85.14%
CHEMBL1907 P15144 Aminopeptidase N 86.61% 93.31%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.98% 89.00%
CHEMBL2002 P12268 Inosine-5'-monophosphate dehydrogenase 2 85.58% 98.21%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.20% 93.40%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.47% 94.00%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 81.87% 80.96%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.03% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.44% 95.89%

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.
Helichrysum rosum

Cross-Links

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PubChem 14282641
LOTUS LTS0033910
wikiData Q105263336