Deca-2,4-dienal

Details

• Internal ID: ba130c3e-d494-4b08-a033-f98a7a76180f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Medium-chain aldehydes
• IUPAC Name: deca-2,4-dienal
• SMILES (Canonical): CCCCCC=CC=CC=O
• SMILES (Isomeric): CCCCCC=CC=CC=O
• InChI: InChI=1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h6-10H,2-5H2,1H3
• InChI Key: JZQKTMZYLHNFPL-UHFFFAOYSA-N
• Popularity: 155 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O
• Molecular Weight: 152.23 g/mol
• Exact Mass: 152.120115130 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.88
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• decadienal
• 2,4-Decadien-1-al
• MFCD00007007
• Aldehydic, Fresh
• 2,4 decadienal
• n-deca-2,4-dienal
• DTXSID4047626
• AKOS025243681
• SY017792
• FT-0604954
• FT-0656630

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9947	99.47%
Caco-2	+	0.9743	97.43%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Plasma membrane	0.4699	46.99%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8100	81.00%
OATP1B3 inhibitior	+	0.9115	91.15%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9258	92.58%
P-glycoprotein inhibitior	-	0.9841	98.41%
P-glycoprotein substrate	-	0.9395	93.95%
CYP3A4 substrate	-	0.6411	64.11%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8597	85.97%
CYP3A4 inhibition	-	0.9909	99.09%
CYP2C9 inhibition	-	0.9288	92.88%
CYP2C19 inhibition	-	0.9386	93.86%
CYP2D6 inhibition	-	0.9612	96.12%
CYP1A2 inhibition	+	0.7147	71.47%
CYP2C8 inhibition	-	0.9346	93.46%
CYP inhibitory promiscuity	-	0.7350	73.50%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5500	55.00%
Carcinogenicity (trinary)	Non-required	0.5964	59.64%
Eye corrosion	+	0.9910	99.10%
Eye irritation	+	0.9748	97.48%
Skin irritation	+	0.9425	94.25%
Skin corrosion	-	0.7641	76.41%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6240	62.40%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	+	0.9575	95.75%
Respiratory toxicity	-	0.9222	92.22%
Reproductive toxicity	-	0.9778	97.78%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.6373	63.73%
Acute Oral Toxicity (c)	III	0.7461	74.61%
Estrogen receptor binding	-	0.8864	88.64%
Androgen receptor binding	-	0.5158	51.58%
Thyroid receptor binding	-	0.5896	58.96%
Glucocorticoid receptor binding	-	0.6508	65.08%
Aromatase binding	-	0.8235	82.35%
PPAR gamma	-	0.4854	48.54%
Honey bee toxicity	-	0.9801	98.01%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6753	67.53%
Fish aquatic toxicity	+	0.9535	95.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	92.30%	89.63%
CHEMBL2581	P07339	Cathepsin D	92.20%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.42%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.89%	99.17%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.89%	92.86%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	85.65%	85.94%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.40%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.44%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.73%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	81.66%	94.73%
CHEMBL1781	P11387	DNA topoisomerase I	80.23%	97.00%

Plants that contains it

• Angelica acutiloba
• Angelica gigas
• Angelica sinensis
• Atractylodes lancea
• Atractylodes macrocephala
• Bellis perennis
• Conioselinum anthriscoides
• Gardenia jasminoides
• Ligusticum officinale
• Phyllanthus emblica
• Pinellia ternata
• Vaccinium vitis-idaea
• Zingiber officinale

Cross-Links

• PubChem: 16899
• NPASS: NPC119267
• LOTUS: LTS0043934
• wikiData: Q72461541