CID 10607866

Details

• Internal ID: ccfd8eaf-a73b-41ba-81e6-adcadc999c0c
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: (2E,4E,6E)-6,8-dimethyldeca-2,4,6-trienoic acid
• SMILES (Canonical): CCC(C)C=C(C)C=CC=CC(=O)O
• SMILES (Isomeric): CCC(C)/C=C(\C)/C=C/C=C/C(=O)O
• InChI: InChI=1S/C12H18O2/c1-4-10(2)9-11(3)7-5-6-8-12(13)14/h5-10H,4H2,1-3H3,(H,13,14)/b7-5+,8-6+,11-9+
• InChI Key: LXNHZKFVVKUCQE-NDNIUKBNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₂
• Molecular Weight: 194.27 g/mol
• Exact Mass: 194.130679813 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.18
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9943	99.43%
Caco-2	+	0.9234	92.34%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.3982	39.82%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8816	88.16%
OATP1B3 inhibitior	+	0.9170	91.70%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6157	61.57%
P-glycoprotein inhibitior	-	0.9899	98.99%
P-glycoprotein substrate	-	0.9416	94.16%
CYP3A4 substrate	-	0.6456	64.56%
CYP2C9 substrate	+	0.8176	81.76%
CYP2D6 substrate	-	0.9135	91.35%
CYP3A4 inhibition	-	0.9431	94.31%
CYP2C9 inhibition	-	0.8798	87.98%
CYP2C19 inhibition	-	0.9442	94.42%
CYP2D6 inhibition	-	0.9332	93.32%
CYP1A2 inhibition	-	0.9209	92.09%
CYP2C8 inhibition	-	0.9623	96.23%
CYP inhibitory promiscuity	-	0.8666	86.66%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6458	64.58%
Carcinogenicity (trinary)	Non-required	0.5404	54.04%
Eye corrosion	+	0.7791	77.91%
Eye irritation	-	0.7093	70.93%
Skin irritation	+	0.7995	79.95%
Skin corrosion	+	0.5559	55.59%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7194	71.94%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	+	0.8425	84.25%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.8444	84.44%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.5747	57.47%
Acute Oral Toxicity (c)	III	0.8505	85.05%
Estrogen receptor binding	-	0.8492	84.92%
Androgen receptor binding	-	0.8781	87.81%
Thyroid receptor binding	-	0.7589	75.89%
Glucocorticoid receptor binding	-	0.9087	90.87%
Aromatase binding	-	0.7177	71.77%
PPAR gamma	-	0.5896	58.96%
Honey bee toxicity	-	0.9447	94.47%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	+	0.9071	90.71%

Targets

Proven Targets:

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	92.29%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	89.37%	90.17%
CHEMBL2581	P07339	Cathepsin D	89.15%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.55%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.13%	94.45%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.69%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.98%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10607866
• LOTUS: LTS0256582
• wikiData: Q105158950