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[2z,4e]-2-Methyl-2,4-hexadienoic 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 54feca16-7413-44c7-b146-5323f6412ed9
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
IUPAC Name (2Z,4E)-2-methylhexa-2,4-dienoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C7H10O2/c1-3-4-5-6(2)7(8)9/h3-5H,1-2H3,(H,8,9)/b4-3+,6-5-
InChI Key SEVAVERBPBXACO-ICWBMWKASA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C7H10O2
Molecular Weight 126.15 g/mol
Exact Mass 126.068079557 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 1.60
Atomic LogP (AlogP) 1.59
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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[2z,4e]-2-methyl-2,4-hexadienoic acid

2D Structure

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2D Structure of [2z,4e]-2-Methyl-2,4-hexadienoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9941 99.41%
Caco-2 + 0.8713 87.13%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6102 61.02%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9142 91.42%
OATP1B3 inhibitior + 0.9549 95.49%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.8762 87.62%
P-glycoprotein inhibitior - 0.9901 99.01%
P-glycoprotein substrate - 0.9836 98.36%
CYP3A4 substrate - 0.7054 70.54%
CYP2C9 substrate - 0.5839 58.39%
CYP2D6 substrate - 0.9152 91.52%
CYP3A4 inhibition - 0.9435 94.35%
CYP2C9 inhibition - 0.9202 92.02%
CYP2C19 inhibition - 0.9594 95.94%
CYP2D6 inhibition - 0.9417 94.17%
CYP1A2 inhibition - 0.9618 96.18%
CYP2C8 inhibition - 0.9882 98.82%
CYP inhibitory promiscuity - 0.9477 94.77%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.7042 70.42%
Carcinogenicity (trinary) Non-required 0.7204 72.04%
Eye corrosion + 0.9828 98.28%
Eye irritation + 0.9937 99.37%
Skin irritation + 0.8951 89.51%
Skin corrosion + 0.9541 95.41%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8032 80.32%
Micronuclear - 0.8400 84.00%
Hepatotoxicity + 0.6573 65.73%
skin sensitisation + 0.7139 71.39%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity - 0.8692 86.92%
Mitochondrial toxicity - 0.7875 78.75%
Nephrotoxicity + 0.6278 62.78%
Acute Oral Toxicity (c) III 0.9035 90.35%
Estrogen receptor binding - 0.9649 96.49%
Androgen receptor binding - 0.8998 89.98%
Thyroid receptor binding - 0.8918 89.18%
Glucocorticoid receptor binding - 0.9042 90.42%
Aromatase binding - 0.9475 94.75%
PPAR gamma - 0.8939 89.39%
Honey bee toxicity - 0.9601 96.01%
Biodegradation + 0.7250 72.50%
Crustacea aquatic toxicity - 0.7300 73.00%
Fish aquatic toxicity + 0.7357 73.57%

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
CHEMBL2581 P07339 Cathepsin D 80.45% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.44% 96.09%

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 22792275
LOTUS LTS0171079
wikiData Q105251538