Ethanone, 1-(5-methoxy-2,2,8,8-tetramethyl-2H,8H-benzo[1,2-b:5,4-b']dipyran-10-yl)-

Details

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Internal ID d6aef825-7a31-4fbc-b4fa-edab0d696e10
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Pyranochromenes
IUPAC Name 1-(5-methoxy-2,2,8,8-tetramethylpyrano[3,2-g]chromen-10-yl)ethanone
SMILES (Canonical) CC(=O)C1=C2C(=C(C3=C1OC(C=C3)(C)C)OC)C=CC(O2)(C)C
SMILES (Isomeric) CC(=O)C1=C2C(=C(C3=C1OC(C=C3)(C)C)OC)C=CC(O2)(C)C
InChI InChI=1S/C19H22O4/c1-11(20)14-16-12(7-9-18(2,3)22-16)15(21-6)13-8-10-19(4,5)23-17(13)14/h7-10H,1-6H3
InChI Key BYDOXMDGHAWVGN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C19H22O4
Molecular Weight 314.40 g/mol
Exact Mass 314.15180918 g/mol
Topological Polar Surface Area (TPSA) 44.80 Ų
XlogP 3.40
Atomic LogP (AlogP) 4.27
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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Ethanone, 1-(5-methoxy-2,2,8,8-tetramethyl-2H,8H-benzo[1,2-b:5,4-b']dipyran-10-yl)-
BYDOXMDGHAWVGN-UHFFFAOYSA-N
Ketone, 5-methoxy-2,2,8,8-tetramethyl-2H,8H-benzo[1,2-b:5,4-b']dipyran-10-yl methyl
1-(5-Methoxy-2,2,8,8-tetramethyl-2H,8H-pyrano[3,2-g]chromen-10-yl)ethanone #

2D Structure

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2D Structure of Ethanone, 1-(5-methoxy-2,2,8,8-tetramethyl-2H,8H-benzo[1,2-b:5,4-b']dipyran-10-yl)-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9944 99.44%
Caco-2 + 0.7090 70.90%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.7200 72.00%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9093 90.93%
OATP1B3 inhibitior + 0.9879 98.79%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.5985 59.85%
P-glycoprotein inhibitior - 0.6764 67.64%
P-glycoprotein substrate - 0.9252 92.52%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 0.7929 79.29%
CYP2D6 substrate - 0.7868 78.68%
CYP3A4 inhibition + 0.7464 74.64%
CYP2C9 inhibition - 0.7633 76.33%
CYP2C19 inhibition + 0.8070 80.70%
CYP2D6 inhibition - 0.6432 64.32%
CYP1A2 inhibition + 0.8415 84.15%
CYP2C8 inhibition - 0.8711 87.11%
CYP inhibitory promiscuity + 0.7413 74.13%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9313 93.13%
Carcinogenicity (trinary) Danger 0.4398 43.98%
Eye corrosion - 0.9506 95.06%
Eye irritation + 0.9172 91.72%
Skin irritation - 0.7581 75.81%
Skin corrosion - 0.9746 97.46%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7120 71.20%
Micronuclear + 0.5100 51.00%
Hepatotoxicity - 0.5775 57.75%
skin sensitisation - 0.7709 77.09%
Respiratory toxicity - 0.6556 65.56%
Reproductive toxicity + 0.6000 60.00%
Mitochondrial toxicity - 0.6750 67.50%
Nephrotoxicity + 0.5100 51.00%
Acute Oral Toxicity (c) III 0.5075 50.75%
Estrogen receptor binding + 0.8513 85.13%
Androgen receptor binding - 0.6953 69.53%
Thyroid receptor binding + 0.6785 67.85%
Glucocorticoid receptor binding + 0.6499 64.99%
Aromatase binding + 0.6788 67.88%
PPAR gamma + 0.7446 74.46%
Honey bee toxicity - 0.8873 88.73%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.7355 73.55%
Fish aquatic toxicity + 0.9061 90.61%

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 96.22% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.15% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.21% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.82% 85.14%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 85.48% 85.30%
CHEMBL4208 P20618 Proteasome component C5 83.59% 90.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.53% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.37% 99.17%

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.
Acradenia frankliniae

Cross-Links

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PubChem 626976
LOTUS LTS0165182
wikiData Q104949156