CID 85855

Details

• Internal ID: ac0cbf3c-6de2-4b72-90a1-cf8916bbfe7d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: dec-3-enoic acid
• SMILES (Canonical): CCCCCCC=CCC(=O)O
• SMILES (Isomeric): CCCCCCC=CCC(=O)O
• InChI: InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h7-8H,2-6,9H2,1H3,(H,11,12)
• InChI Key: CPVUNKGURQKKKX-UHFFFAOYSA-N
• Popularity: 3 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: 3.40
• Atomic LogP (AlogP): 2.99
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

• EINECS 239-489-2
• DTXSID50864593
• CPVUNKGURQKKKX-UHFFFAOYSA-N
• CID 85855
• D89807
• Q27130880

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9958	99.58%
Caco-2	+	0.8736	87.36%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Plasma membrane	0.7206	72.06%
OATP2B1 inhibitior	-	0.8519	85.19%
OATP1B1 inhibitior	+	0.7508	75.08%
OATP1B3 inhibitior	-	0.3385	33.85%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8779	87.79%
P-glycoprotein inhibitior	-	0.9866	98.66%
P-glycoprotein substrate	-	0.9655	96.55%
CYP3A4 substrate	-	0.6708	67.08%
CYP2C9 substrate	+	0.6276	62.76%
CYP2D6 substrate	-	0.8766	87.66%
CYP3A4 inhibition	-	0.9424	94.24%
CYP2C9 inhibition	-	0.9445	94.45%
CYP2C19 inhibition	-	0.9621	96.21%
CYP2D6 inhibition	-	0.9567	95.67%
CYP1A2 inhibition	+	0.7956	79.56%
CYP2C8 inhibition	-	0.9383	93.83%
CYP inhibitory promiscuity	-	0.9581	95.81%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6435	64.35%
Carcinogenicity (trinary)	Non-required	0.7545	75.45%
Eye corrosion	+	0.9799	97.99%
Eye irritation	+	0.9629	96.29%
Skin irritation	+	0.9126	91.26%
Skin corrosion	+	0.5196	51.96%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6493	64.93%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6499	64.99%
skin sensitisation	+	0.8240	82.40%
Respiratory toxicity	-	0.8889	88.89%
Reproductive toxicity	-	0.8396	83.96%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.6124	61.24%
Acute Oral Toxicity (c)	IV	0.5527	55.27%
Estrogen receptor binding	-	0.8876	88.76%
Androgen receptor binding	-	0.7663	76.63%
Thyroid receptor binding	-	0.8091	80.91%
Glucocorticoid receptor binding	-	0.7363	73.63%
Aromatase binding	-	0.7959	79.59%
PPAR gamma	+	0.7834	78.34%
Honey bee toxicity	-	0.9960	99.60%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	+	0.8409	84.09%
Fish aquatic toxicity	+	0.9446	94.46%

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	95.70%	99.17%
CHEMBL2581	P07339	Cathepsin D	94.46%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.49%	92.08%
CHEMBL230	P35354	Cyclooxygenase-2	91.70%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.14%	96.09%
CHEMBL1781	P11387	DNA topoisomerase I	89.68%	97.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.92%	97.29%
CHEMBL221	P23219	Cyclooxygenase-1	88.23%	90.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.71%	96.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.56%	89.34%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.87%	93.56%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	80.37%	85.94%

Plants that contains it

• Elsholtzia fruticosa
• Origanum vulgare
• Thymus longicaulis

Cross-Links

• PubChem: 85855
• LOTUS: LTS0127484
• wikiData: Q27130880