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Diethyl Succinate

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 03e4b1c4-dd21-42e7-9077-f1c8bb34d359
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
IUPAC Name diethyl butanedioate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3
InChI Key DKMROQRQHGEIOW-UHFFFAOYSA-N
Popularity 544 references in papers

Physical and Chemical Properties

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Molecular Formula C8H14O4
Molecular Weight 174.19 g/mol
Exact Mass 174.08920892 g/mol
Topological Polar Surface Area (TPSA) 52.60 Ų
XlogP 1.20
Atomic LogP (AlogP) 0.89
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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123-25-1
Diethyl butanedioate
Ethyl succinate
Butanedioic acid, diethyl ester
Succinic acid diethyl ester
1,4-diethyl butanedioate
Succinic acid, diethyl ester
DIETHYLSUCCINATE
Diethyl ethanedicarboxylate
Butanedioic acid, 1,4-diethyl ester
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Diethyl Succinate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9636 96.36%
Caco-2 + 0.8135 81.35%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Mitochondria 0.8553 85.53%
OATP2B1 inhibitior - 0.8431 84.31%
OATP1B1 inhibitior + 0.9470 94.70%
OATP1B3 inhibitior + 0.9603 96.03%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.8149 81.49%
P-glycoprotein inhibitior - 0.9689 96.89%
P-glycoprotein substrate - 0.9961 99.61%
CYP3A4 substrate - 0.6939 69.39%
CYP2C9 substrate - 0.7977 79.77%
CYP2D6 substrate - 0.8679 86.79%
CYP3A4 inhibition - 0.9432 94.32%
CYP2C9 inhibition - 0.9126 91.26%
CYP2C19 inhibition - 0.9460 94.60%
CYP2D6 inhibition - 0.8763 87.63%
CYP1A2 inhibition - 0.9007 90.07%
CYP2C8 inhibition - 0.9810 98.10%
CYP inhibitory promiscuity - 0.8532 85.32%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6566 65.66%
Carcinogenicity (trinary) Non-required 0.7011 70.11%
Eye corrosion + 0.8915 89.15%
Eye irritation + 0.9304 93.04%
Skin irritation - 0.8722 87.22%
Skin corrosion - 0.9916 99.16%
Ames mutagenesis - 0.9900 99.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7894 78.94%
Micronuclear - 0.9900 99.00%
Hepatotoxicity - 0.5241 52.41%
skin sensitisation - 0.8862 88.62%
Respiratory toxicity - 0.9444 94.44%
Reproductive toxicity - 0.9222 92.22%
Mitochondrial toxicity - 0.9375 93.75%
Nephrotoxicity + 0.5134 51.34%
Acute Oral Toxicity (c) IV 0.7266 72.66%
Estrogen receptor binding - 0.9367 93.67%
Androgen receptor binding - 0.9663 96.63%
Thyroid receptor binding - 0.8426 84.26%
Glucocorticoid receptor binding - 0.7598 75.98%
Aromatase binding - 0.8813 88.13%
PPAR gamma - 0.8210 82.10%
Honey bee toxicity - 0.9381 93.81%
Biodegradation + 0.8250 82.50%
Crustacea aquatic toxicity - 0.5755 57.55%
Fish aquatic toxicity + 0.9060 90.60%

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
CHEMBL4040 P28482 MAP kinase ERK2 96.05% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.66% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.31% 99.17%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.49% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.78% 96.95%

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.
Opuntia ficus-indica

Cross-Links

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PubChem 31249
LOTUS LTS0133901
wikiData Q1978959