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trans-2-Hexenyl acetate

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 3eeeae9d-b0b1-4018-b622-4651cb7e9f59
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
IUPAC Name [(E)-hex-2-enyl] acetate
SMILES (Canonical) CCCC=CCOC(=O)C
SMILES (Isomeric) CCC/C=C/COC(=O)C
InChI InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h5-6H,3-4,7H2,1-2H3/b6-5+
InChI Key HRHOWZHRCRZVCU-AATRIKPKSA-N
Popularity 164 references in papers

Physical and Chemical Properties

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Molecular Formula C8H14O2
Molecular Weight 142.20 g/mol
Exact Mass 142.099379685 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 2.00
Atomic LogP (AlogP) 1.91
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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2497-18-9
2-Hexenyl acetate
trans-Hex-2-enyl acetate
[(E)-hex-2-enyl] acetate
(E)-2-HEXENYL ACETATE
2-Hexen-1-ol, acetate
2-Hexenyl acetate, (2E)-
(E)-Hex-2-en-1-yl acetate
2-Hexen-1-yl-acetate
2-Hexen-1-ol, acetate, (E)-
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of trans-2-Hexenyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.8722 87.22%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Plasma membrane 0.4349 43.49%
OATP2B1 inhibitior - 0.8569 85.69%
OATP1B1 inhibitior + 0.9033 90.33%
OATP1B3 inhibitior + 0.9149 91.49%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.9170 91.70%
P-glycoprotein inhibitior - 0.9915 99.15%
P-glycoprotein substrate - 0.9787 97.87%
CYP3A4 substrate - 0.6433 64.33%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8696 86.96%
CYP3A4 inhibition - 0.9607 96.07%
CYP2C9 inhibition - 0.9017 90.17%
CYP2C19 inhibition - 0.9021 90.21%
CYP2D6 inhibition - 0.9277 92.77%
CYP1A2 inhibition + 0.5457 54.57%
CYP2C8 inhibition - 0.9637 96.37%
CYP inhibitory promiscuity - 0.7074 70.74%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5800 58.00%
Carcinogenicity (trinary) Non-required 0.6340 63.40%
Eye corrosion + 0.9679 96.79%
Eye irritation + 0.9868 98.68%
Skin irritation + 0.7645 76.45%
Skin corrosion - 0.9860 98.60%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5892 58.92%
Micronuclear - 1.0000 100.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation + 0.8965 89.65%
Respiratory toxicity - 0.9556 95.56%
Reproductive toxicity - 0.9444 94.44%
Mitochondrial toxicity - 0.9625 96.25%
Nephrotoxicity + 0.7274 72.74%
Acute Oral Toxicity (c) III 0.8707 87.07%
Estrogen receptor binding - 0.9325 93.25%
Androgen receptor binding - 0.9161 91.61%
Thyroid receptor binding - 0.8878 88.78%
Glucocorticoid receptor binding - 0.8572 85.72%
Aromatase binding - 0.8987 89.87%
PPAR gamma - 0.8522 85.22%
Honey bee toxicity - 0.9531 95.31%
Biodegradation + 0.6500 65.00%
Crustacea aquatic toxicity - 0.6355 63.55%
Fish aquatic toxicity + 0.9881 98.81%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.50% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.38% 99.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.74% 96.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.06% 97.25%

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.
Capillipedium parviflorum

Cross-Links

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PubChem 2733294
LOTUS LTS0201638
wikiData Q209406