4-Decenoic acid

Details

• Internal ID: e0d7b552-984a-417b-b714-0dfad361423d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: dec-4-enoic acid
• SMILES (Canonical): CCCCCC=CCCC(=O)O
• SMILES (Isomeric): CCCCCC=CCCC(=O)O
• InChI: InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h6-7H,2-5,8-9H2,1H3,(H,11,12)
• InChI Key: XKZKQTCECFWKBN-UHFFFAOYSA-N
• Popularity: 30 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₂
• Molecular Weight: 170.25 g/mol
• Exact Mass: 170.130679813 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.99
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

• 4-Decenoic acid
• dec-4-enoic acid
• DTXSID20862066
• D4449
• FT-0771695
• FT-0773062
• D90291

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	+	0.7857	78.57%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Plasma membrane	0.6514	65.14%
OATP2B1 inhibitior	-	0.8488	84.88%
OATP1B1 inhibitior	-	0.3937	39.37%
OATP1B3 inhibitior	-	0.4365	43.65%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8058	80.58%
P-glycoprotein inhibitior	-	0.9895	98.95%
P-glycoprotein substrate	-	0.9646	96.46%
CYP3A4 substrate	-	0.7037	70.37%
CYP2C9 substrate	+	0.6276	62.76%
CYP2D6 substrate	-	0.8766	87.66%
CYP3A4 inhibition	-	0.9290	92.90%
CYP2C9 inhibition	-	0.9258	92.58%
CYP2C19 inhibition	-	0.9598	95.98%
CYP2D6 inhibition	-	0.9555	95.55%
CYP1A2 inhibition	+	0.8693	86.93%
CYP2C8 inhibition	-	0.9473	94.73%
CYP inhibitory promiscuity	-	0.9576	95.76%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6635	66.35%
Carcinogenicity (trinary)	Non-required	0.7236	72.36%
Eye corrosion	+	0.9660	96.60%
Eye irritation	+	0.9733	97.33%
Skin irritation	+	0.8617	86.17%
Skin corrosion	+	0.5967	59.67%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7213	72.13%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.7926	79.26%
skin sensitisation	+	0.8269	82.69%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	-	0.8434	84.34%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.7436	74.36%
Acute Oral Toxicity (c)	IV	0.7964	79.64%
Estrogen receptor binding	-	0.9402	94.02%
Androgen receptor binding	-	0.8822	88.22%
Thyroid receptor binding	-	0.8304	83.04%
Glucocorticoid receptor binding	-	0.7314	73.14%
Aromatase binding	-	0.8828	88.28%
PPAR gamma	+	0.7973	79.73%
Honey bee toxicity	-	0.9961	99.61%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.9573	95.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	97.00%	99.17%
CHEMBL2581	P07339	Cathepsin D	95.22%	98.95%
CHEMBL1781	P11387	DNA topoisomerase I	91.58%	97.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.33%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.55%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	90.04%	90.17%
CHEMBL230	P35354	Cyclooxygenase-2	89.30%	89.63%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.78%	96.95%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	83.71%	96.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.18%	97.29%

Plants that contains it

• Lindera umbellata

Cross-Links

• PubChem: 93732
• LOTUS: LTS0065170
• wikiData: Q72461664