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Ethyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-2,3-dihydrobenzofuran-3-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethylbenzofuran-2-yl)-3-oxobutanoate

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 ffa507f2-51eb-4987-bcef-aae2691cd288
Taxonomy Organoheterocyclic compounds > Benzofurans
IUPAC Name ethyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-1-benzofuran-2-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-1-benzofuran-3-yl)-3-oxobutanoate
SMILES (Canonical) CCOC(=O)CC(=O)C(C1=C(C2=C(O1)C(=C(C(=C2O)C)O)C(=O)C)C)C3(C4=C(C(=C(C(=C4OC3=O)C(=O)C)O)C)O)C
SMILES (Isomeric) CCOC(=O)CC(=O)C(C1=C(C2=C(O1)C(=C(C(=C2O)C)O)C(=O)C)C)C3(C4=C(C(=C(C(=C4OC3=O)C(=O)C)O)C)O)C
InChI InChI=1S/C30H30O12/c1-8-40-16(34)9-15(33)20(26-10(2)17-22(35)11(3)23(36)18(13(5)31)27(17)41-26)30(7)21-25(38)12(4)24(37)19(14(6)32)28(21)42-29(30)39/h20,35-38H,8-9H2,1-7H3
InChI Key IQFPDFBETPHDNB-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H30O12
Molecular Weight 582.60 g/mol
Exact Mass 582.17372639 g/mol
Topological Polar Surface Area (TPSA) 198.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 4.07
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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RefChem:138738
ethyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-1-benzofuran-2-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-1-benzofuran-3-yl)-3-oxobutanoate
Ethyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-1-benzofuran-2-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-2,3-dihydro-1-benzofuran-3-yl)-3-oxobutanoic acid
Ethyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-2,3-dihydrobenzofuran-3-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethylbenzofuran-2-yl)-3-oxobutanoic acid
CHEBI:199851
ethyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-1-benzouran-2-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-1-benzouran-3-yl)-3-oxobutanoate

2D Structure

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2D Structure of Ethyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-2,3-dihydrobenzofuran-3-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethylbenzofuran-2-yl)-3-oxobutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9615 96.15%
Caco-2 - 0.7208 72.08%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.8037 80.37%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7402 74.02%
OATP1B3 inhibitior + 0.8716 87.16%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.6469 64.69%
P-glycoprotein inhibitior + 0.6219 62.19%
P-glycoprotein substrate - 0.5465 54.65%
CYP3A4 substrate + 0.6519 65.19%
CYP2C9 substrate + 0.8301 83.01%
CYP2D6 substrate - 0.8691 86.91%
CYP3A4 inhibition - 0.7580 75.80%
CYP2C9 inhibition + 0.5922 59.22%
CYP2C19 inhibition - 0.5920 59.20%
CYP2D6 inhibition - 0.9543 95.43%
CYP1A2 inhibition - 0.6699 66.99%
CYP2C8 inhibition + 0.6266 62.66%
CYP inhibitory promiscuity + 0.5533 55.33%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9243 92.43%
Carcinogenicity (trinary) Non-required 0.5156 51.56%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.7797 77.97%
Skin irritation - 0.8358 83.58%
Skin corrosion - 0.9521 95.21%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6060 60.60%
Micronuclear + 0.5800 58.00%
Hepatotoxicity + 0.6221 62.21%
skin sensitisation - 0.8288 82.88%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.6185 61.85%
Acute Oral Toxicity (c) III 0.6125 61.25%
Estrogen receptor binding + 0.8305 83.05%
Androgen receptor binding + 0.6686 66.86%
Thyroid receptor binding - 0.5081 50.81%
Glucocorticoid receptor binding + 0.7483 74.83%
Aromatase binding + 0.7208 72.08%
PPAR gamma + 0.5998 59.98%
Honey bee toxicity - 0.8004 80.04%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6350 63.50%
Fish aquatic toxicity + 0.9915 99.15%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.06% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.55% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 94.21% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.59% 89.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 91.45% 92.29%
CHEMBL3437 Q16853 Amine oxidase, copper containing 90.12% 94.00%
CHEMBL2581 P07339 Cathepsin D 89.90% 98.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.42% 97.21%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.30% 89.34%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 89.27% 85.30%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.16% 99.23%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.04% 96.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.92% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.10% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 86.29% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.81% 94.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.66% 85.14%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 85.27% 94.42%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.19% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.79% 95.56%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.13% 97.28%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.05% 90.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.97% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.25% 86.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139583835
LOTUS LTS0038972
wikiData Q75068023