1-(5,7-Dimethoxy-2,2-dimethyl-2H-chromen-8-yl)ethanone

Details

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Internal ID 6f2fd03c-9430-4bdd-b7a8-7dfda0e33518
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans > Precocenes
IUPAC Name 1-(5,7-dimethoxy-2,2-dimethylchromen-8-yl)ethanone
SMILES (Canonical) CC(=O)C1=C(C=C(C2=C1OC(C=C2)(C)C)OC)OC
SMILES (Isomeric) CC(=O)C1=C(C=C(C2=C1OC(C=C2)(C)C)OC)OC
InChI InChI=1S/C15H18O4/c1-9(16)13-12(18-5)8-11(17-4)10-6-7-15(2,3)19-14(10)13/h6-8H,1-5H3
InChI Key JELWYGQTQBQPGH-UHFFFAOYSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C15H18O4
Molecular Weight 262.30 g/mol
Exact Mass 262.12050905 g/mol
Topological Polar Surface Area (TPSA) 44.80 Ų
XlogP 2.50
Atomic LogP (AlogP) 3.09
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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31367-55-2
1-(5,7-Dimethoxy-2,2-dimethyl-2H-chromen-8-yl)ethanone
1-(5,7-dimethoxy-2,2-dimethyl-2H-chromen-8-yl)ethan-1-one
CS-0069188
8-acetyl-5,7-dimethoxy-2,2-dimethylchromene
D73768
1-(5,7-dimethoxy-2,2-dimethylchromen-8-yl)ethanone
1-(5,7-dimethoxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-ethanone

2D Structure

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2D Structure of 1-(5,7-Dimethoxy-2,2-dimethyl-2H-chromen-8-yl)ethanone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9948 99.48%
Caco-2 + 0.7832 78.32%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.6797 67.97%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8955 89.55%
OATP1B3 inhibitior + 0.9933 99.33%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.6498 64.98%
P-glycoprotein inhibitior - 0.8884 88.84%
P-glycoprotein substrate - 0.8526 85.26%
CYP3A4 substrate + 0.5103 51.03%
CYP2C9 substrate - 0.7929 79.29%
CYP2D6 substrate - 0.7868 78.68%
CYP3A4 inhibition + 0.7781 77.81%
CYP2C9 inhibition - 0.7056 70.56%
CYP2C19 inhibition + 0.8608 86.08%
CYP2D6 inhibition - 0.7954 79.54%
CYP1A2 inhibition + 0.9506 95.06%
CYP2C8 inhibition - 0.7611 76.11%
CYP inhibitory promiscuity + 0.8067 80.67%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9413 94.13%
Carcinogenicity (trinary) Non-required 0.4862 48.62%
Eye corrosion - 0.9543 95.43%
Eye irritation + 0.9547 95.47%
Skin irritation - 0.7598 75.98%
Skin corrosion - 0.9712 97.12%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4793 47.93%
Micronuclear + 0.5200 52.00%
Hepatotoxicity + 0.5047 50.47%
skin sensitisation - 0.8165 81.65%
Respiratory toxicity - 0.7111 71.11%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity + 0.6442 64.42%
Acute Oral Toxicity (c) II 0.4899 48.99%
Estrogen receptor binding + 0.8199 81.99%
Androgen receptor binding - 0.6118 61.18%
Thyroid receptor binding - 0.5350 53.50%
Glucocorticoid receptor binding - 0.6397 63.97%
Aromatase binding + 0.6506 65.06%
PPAR gamma + 0.6188 61.88%
Honey bee toxicity - 0.8370 83.70%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6304 63.04%
Fish aquatic toxicity + 0.9556 95.56%

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 97.06% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.84% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.46% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.37% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.86% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.73% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 85.49% 91.19%
CHEMBL4208 P20618 Proteasome component C5 85.28% 90.00%
CHEMBL1255126 O15151 Protein Mdm4 85.03% 90.20%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.23% 89.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.20% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.54% 91.07%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.32% 94.00%
CHEMBL2535 P11166 Glucose transporter 80.02% 98.75%

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.
Melicope lunu-ankenda
Melicope simplex

Cross-Links

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PubChem 12468042
LOTUS LTS0138478
wikiData Q105126196