3-Hexenal

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	d8d9d5a0-01d8-44f7-8808-d3c294ef2f97
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Medium-chain aldehydes
IUPAC Name	(E)-hex-3-enal
SMILES (Canonical)	CCC=CCC=O
SMILES (Isomeric)	CC/C=C/CC=O
InChI	InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3+
InChI Key	GXANMBISFKBPEX-ONEGZZNKSA-N
Popularity	129 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₆H₁₀O
Molecular Weight	98.14 g/mol
Exact Mass	98.073164938 g/mol
Topological Polar Surface Area (TPSA)	17.10 Å²
XlogP	1.10
Atomic LogP (AlogP)	1.54
H-Bond Acceptor	1
H-Bond Donor	0
Rotatable Bonds	3

Synonyms

Top

(E)-Hex-3-enal

trans-3-Hexenal

4440-65-7

69112-21-6

3-Hexenal, (E)-

hex-3-enal

3-Hexenal, trans-

3-Hexenal, (3E)-

BRN 1720172

(E)-3-Hexenal

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9945	99.45%
Caco-2	+	0.8655	86.55%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Plasma membrane	0.3947	39.47%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8261	82.61%
OATP1B3 inhibitior	+	0.9324	93.24%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9156	91.56%
P-glycoprotein inhibitior	-	0.9873	98.73%
P-glycoprotein substrate	-	0.9687	96.87%
CYP3A4 substrate	-	0.7627	76.27%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7983	79.83%
CYP3A4 inhibition	-	0.9729	97.29%
CYP2C9 inhibition	-	0.9102	91.02%
CYP2C19 inhibition	-	0.9348	93.48%
CYP2D6 inhibition	-	0.9653	96.53%
CYP1A2 inhibition	-	0.5311	53.11%
CYP2C8 inhibition	-	0.9814	98.14%
CYP inhibitory promiscuity	-	0.7712	77.12%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6500	65.00%
Carcinogenicity (trinary)	Non-required	0.5693	56.93%
Eye corrosion	+	0.9922	99.22%
Eye irritation	+	0.9912	99.12%
Skin irritation	+	0.8969	89.69%
Skin corrosion	-	0.5455	54.55%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7189	71.89%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	+	0.9246	92.46%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.8778	87.78%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	+	0.5064	50.64%
Acute Oral Toxicity (c)	III	0.8442	84.42%
Estrogen receptor binding	-	0.9428	94.28%
Androgen receptor binding	-	0.9382	93.82%
Thyroid receptor binding	-	0.8424	84.24%
Glucocorticoid receptor binding	-	0.8547	85.47%
Aromatase binding	-	0.8928	89.28%
PPAR gamma	-	0.8568	85.68%
Honey bee toxicity	-	0.9504	95.04%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.7125	71.25%

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	85.83%	96.09%
CHEMBL2581	P07339	Cathepsin D	82.80%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.61%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.46%	95.56%

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.

Aloe arborescens subsp. arborescens

Nepeta racemosa

Olea europaea

Perilla frutescens