2,4-Heptadienal

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	6d3d10d0-7962-422d-acc1-14ef10d94e91
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Medium-chain aldehydes
IUPAC Name	(2E,4E)-hepta-2,4-dienal
SMILES (Canonical)	CCC=CC=CC=O
SMILES (Isomeric)	CC/C=C/C=C/C=O
InChI	InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h3-7H,2H2,1H3/b4-3+,6-5+
InChI Key	SATICYYAWWYRAM-VNKDHWASSA-N
Popularity	459 references in papers

Physical and Chemical Properties

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Molecular Formula	C₇H₁₀O
Molecular Weight	110.15 g/mol
Exact Mass	110.073164938 g/mol
Topological Polar Surface Area (TPSA)	17.10 Å²
XlogP	1.60
Atomic LogP (AlogP)	1.71
H-Bond Acceptor	1
H-Bond Donor	0
Rotatable Bonds	3

Synonyms

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(2E,4E)-Hepta-2,4-dienal

trans,trans-2,4-Heptadienal

4313-03-5

5910-85-0

Trans-2-trans-4-Heptadienal

(E,E)-2,4-Heptadienal

2,4-Heptadienal, (2E,4E)-

2,4-Heptadienal, (E,E)-

(E,E)-2,4-Heptadien-1-al

2,4-Heptdienal

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

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9958	99.58%
Caco-2	+	0.8822	88.22%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.3550	35.50%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9038	90.38%
OATP1B3 inhibitior	+	0.9523	95.23%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8889	88.89%
P-glycoprotein inhibitior	-	0.9873	98.73%
P-glycoprotein substrate	-	0.9754	97.54%
CYP3A4 substrate	-	0.7186	71.86%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8597	85.97%
CYP3A4 inhibition	-	0.9846	98.46%
CYP2C9 inhibition	-	0.9200	92.00%
CYP2C19 inhibition	-	0.9372	93.72%
CYP2D6 inhibition	-	0.9694	96.94%
CYP1A2 inhibition	-	0.6851	68.51%
CYP2C8 inhibition	-	0.9811	98.11%
CYP inhibitory promiscuity	-	0.7810	78.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.7000	70.00%
Carcinogenicity (trinary)	Non-required	0.5685	56.85%
Eye corrosion	+	1.0000	100.00%
Eye irritation	+	0.9914	99.14%
Skin irritation	+	0.9276	92.76%
Skin corrosion	+	0.8655	86.55%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8425	84.25%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	+	0.9645	96.45%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.8333	83.33%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	+	0.6055	60.55%
Acute Oral Toxicity (c)	III	0.8875	88.75%
Estrogen receptor binding	-	0.9616	96.16%
Androgen receptor binding	-	0.7645	76.45%
Thyroid receptor binding	-	0.8088	80.88%
Glucocorticoid receptor binding	-	0.7797	77.97%
Aromatase binding	-	0.8459	84.59%
PPAR gamma	-	0.8495	84.95%
Honey bee toxicity	-	0.9289	92.89%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	-	0.3857	38.57%

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.78%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.20%	89.34%
CHEMBL255	P29275	Adenosine A2b receptor	82.33%	98.59%
CHEMBL2581	P07339	Cathepsin D	80.20%	98.95%

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.

Aizoon africanum

Alangium premnifolium

Angelica tarokoensis

Bombax ceiba

Camellia saluenensis

Capsella bursa-pastoris

Heterotheca inuloides