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Credneric Acid

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 22514cdc-9078-4c43-bb25-c4b9f46b9258
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
IUPAC Name (E,7E)-7-(chloromethylidene)dec-4-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C11H17ClO2/c1-2-6-10(9-12)7-4-3-5-8-11(13)14/h3-4,9H,2,5-8H2,1H3,(H,13,14)/b4-3+,10-9+
InChI Key ZJFPTXMXZZTODX-SCPMJEMWSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C11H17ClO2
Molecular Weight 216.70 g/mol
Exact Mass 216.0917075 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 3.60
Atomic LogP (AlogP) 3.72
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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CHEMBL1950965
SCHEMBL17867414

2D Structure

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2D Structure of Credneric Acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9968 99.68%
Caco-2 + 0.8151 81.51%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Mitochondria 0.4801 48.01%
OATP2B1 inhibitior - 0.8534 85.34%
OATP1B1 inhibitior + 0.8209 82.09%
OATP1B3 inhibitior + 0.8287 82.87%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.7750 77.50%
P-glycoprotein inhibitior - 0.9895 98.95%
P-glycoprotein substrate - 0.9271 92.71%
CYP3A4 substrate - 0.5830 58.30%
CYP2C9 substrate + 0.6230 62.30%
CYP2D6 substrate - 0.8756 87.56%
CYP3A4 inhibition - 0.7940 79.40%
CYP2C9 inhibition - 0.8492 84.92%
CYP2C19 inhibition - 0.9067 90.67%
CYP2D6 inhibition - 0.9314 93.14%
CYP1A2 inhibition - 0.5471 54.71%
CYP2C8 inhibition - 0.9117 91.17%
CYP inhibitory promiscuity - 0.9179 91.79%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6091 60.91%
Carcinogenicity (trinary) Non-required 0.5649 56.49%
Eye corrosion + 0.6316 63.16%
Eye irritation + 0.7668 76.68%
Skin irritation + 0.5594 55.94%
Skin corrosion - 0.5315 53.15%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6375 63.75%
Micronuclear - 0.9900 99.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation + 0.7607 76.07%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity - 0.6880 68.80%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.6022 60.22%
Acute Oral Toxicity (c) IV 0.6704 67.04%
Estrogen receptor binding - 0.9041 90.41%
Androgen receptor binding - 0.9184 91.84%
Thyroid receptor binding - 0.7593 75.93%
Glucocorticoid receptor binding - 0.6319 63.19%
Aromatase binding - 0.8535 85.35%
PPAR gamma + 0.8696 86.96%
Honey bee toxicity - 0.9492 94.92%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity - 0.6200 62.00%
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
CHEMBL221 P23219 Cyclooxygenase-1 92.79% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.02% 99.17%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.83% 89.34%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.72% 96.09%
CHEMBL1781 P11387 DNA topoisomerase I 84.59% 97.00%
CHEMBL2581 P07339 Cathepsin D 84.40% 98.95%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.30% 96.95%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 82.09% 92.29%

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.
There are no matching plants.

Cross-Links

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PubChem 57345663
LOTUS LTS0243839
wikiData Q105377865