PlantaeDB Logo
Login Sign-up

cis-3-Hexenyl propionate

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

Top
Internal ID c899615a-a32a-4a0c-9bb4-c189df6a8537
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
IUPAC Name [(Z)-hex-3-enyl] propanoate
SMILES (Canonical) CCC=CCCOC(=O)CC
SMILES (Isomeric) CC/C=C\CCOC(=O)CC
InChI InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5-
InChI Key LGTLDEUQCOJGFP-WAYWQWQTSA-N
Popularity 19 references in papers

Physical and Chemical Properties

Top
Molecular Formula C9H16O2
Molecular Weight 156.22 g/mol
Exact Mass 156.115029749 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 2.40
Atomic LogP (AlogP) 2.30
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

Top
33467-74-2
(Z)-Hex-3-en-1-yl propionate
(Z)-3-Hexenyl propionate
(Z)-Hex-3-enyl propionate
cis-beta-Hexenyl propionate
(3Z)-Hex-3-en-1-yl propanoate
3-Hexen-1-ol, propanoate, (Z)-
3-Hexen-1-ol, propionate, (Z)-
cis-3-Hexenyl propanoate
beta,gamma-Hexenyl propanoate
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of cis-3-Hexenyl propionate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9966 99.66%
Caco-2 + 0.8905 89.05%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.4494 44.94%
OATP2B1 inhibitior - 0.8468 84.68%
OATP1B1 inhibitior + 0.8907 89.07%
OATP1B3 inhibitior + 0.9307 93.07%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.7452 74.52%
P-glycoprotein inhibitior - 0.9911 99.11%
P-glycoprotein substrate - 0.9715 97.15%
CYP3A4 substrate - 0.5960 59.60%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8696 86.96%
CYP3A4 inhibition - 0.9476 94.76%
CYP2C9 inhibition - 0.9392 93.92%
CYP2C19 inhibition - 0.9562 95.62%
CYP2D6 inhibition - 0.9277 92.77%
CYP1A2 inhibition - 0.5469 54.69%
CYP2C8 inhibition - 0.8919 89.19%
CYP inhibitory promiscuity - 0.6856 68.56%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6000 60.00%
Carcinogenicity (trinary) Non-required 0.6347 63.47%
Eye corrosion + 0.9652 96.52%
Eye irritation + 0.9587 95.87%
Skin irritation - 0.6340 63.40%
Skin corrosion - 0.9971 99.71%
Ames mutagenesis - 0.7554 75.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4759 47.59%
Micronuclear - 0.9900 99.00%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation + 0.8385 83.85%
Respiratory toxicity - 0.8222 82.22%
Reproductive toxicity - 0.9889 98.89%
Mitochondrial toxicity - 0.9750 97.50%
Nephrotoxicity - 0.6645 66.45%
Acute Oral Toxicity (c) III 0.7762 77.62%
Estrogen receptor binding - 0.9187 91.87%
Androgen receptor binding - 0.8801 88.01%
Thyroid receptor binding - 0.9069 90.69%
Glucocorticoid receptor binding - 0.8046 80.46%
Aromatase binding - 0.8460 84.60%
PPAR gamma - 0.6841 68.41%
Honey bee toxicity - 0.9472 94.72%
Biodegradation + 0.8000 80.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.8953 89.53%

Targets

Top

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 93.82% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.85% 99.17%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.89% 89.34%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.41% 96.95%

Plants that contains it

Top
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.
Artemisia argyi
Camellia saluenensis

Cross-Links

Top
PubChem 5365049
NPASS NPC123357