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3-Hexenoic 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 75f4d724-c576-43a7-ae9b-aae2f108e0c5
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
IUPAC Name (E)-hex-3-enoic acid
SMILES (Canonical) CCC=CCC(=O)O
SMILES (Isomeric) CC/C=C/CC(=O)O
InChI InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3+
InChI Key XXHDAWYDNSXJQM-ONEGZZNKSA-N
Popularity 59 references in papers

Physical and Chemical Properties

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Molecular Formula C6H10O2
Molecular Weight 114.14 g/mol
Exact Mass 114.068079557 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 1.20
Atomic LogP (AlogP) 1.43
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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1577-18-0
3-HEXENOIC ACID
(E)-hex-3-enoic acid
Hydrosorbic acid
3-Hexenoic acid, (3E)-
(E)-3-Hexenoic acid
trans-Hex-3-enoic acid
3-Hexenoic acid, (E)-
FEMA No. 3170
4219-24-3
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 3-Hexenoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9945 99.45%
Caco-2 + 0.8357 83.57%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Plasma membrane 0.4860 48.60%
OATP2B1 inhibitior - 0.8645 86.45%
OATP1B1 inhibitior + 0.8794 87.94%
OATP1B3 inhibitior + 0.8695 86.95%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.9290 92.90%
P-glycoprotein inhibitior - 0.9858 98.58%
P-glycoprotein substrate - 0.9895 98.95%
CYP3A4 substrate - 0.7727 77.27%
CYP2C9 substrate + 0.6276 62.76%
CYP2D6 substrate - 0.8766 87.66%
CYP3A4 inhibition - 0.9520 95.20%
CYP2C9 inhibition - 0.9428 94.28%
CYP2C19 inhibition - 0.9650 96.50%
CYP2D6 inhibition - 0.9661 96.61%
CYP1A2 inhibition - 0.7687 76.87%
CYP2C8 inhibition - 0.9876 98.76%
CYP inhibitory promiscuity - 0.9609 96.09%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5465 54.65%
Carcinogenicity (trinary) Non-required 0.6425 64.25%
Eye corrosion + 0.9828 98.28%
Eye irritation + 0.9823 98.23%
Skin irritation + 0.9041 90.41%
Skin corrosion + 0.8901 89.01%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8218 82.18%
Micronuclear - 0.9126 91.26%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation + 0.7879 78.79%
Respiratory toxicity - 0.8556 85.56%
Reproductive toxicity - 0.6768 67.68%
Mitochondrial toxicity - 0.8625 86.25%
Nephrotoxicity - 0.6710 67.10%
Acute Oral Toxicity (c) III 0.8657 86.57%
Estrogen receptor binding - 0.9693 96.93%
Androgen receptor binding - 0.9272 92.72%
Thyroid receptor binding - 0.9305 93.05%
Glucocorticoid receptor binding - 0.9309 93.09%
Aromatase binding - 0.9356 93.56%
PPAR gamma - 0.8633 86.33%
Honey bee toxicity - 0.9885 98.85%
Biodegradation + 0.9250 92.50%
Crustacea aquatic toxicity - 0.8800 88.00%
Fish aquatic toxicity + 0.6719 67.19%

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 91.11% 96.09%
CHEMBL2581 P07339 Cathepsin D 84.73% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 82.74% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.65% 99.17%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.42% 89.34%

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.
Vitis vinifera

Cross-Links

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PubChem 5282708
LOTUS LTS0236421
wikiData Q27121594