(2E,4E,8E,10E)-dodecatetraenedioic acid

Details

• Internal ID: ff376159-6358-44f6-b6a5-f41a5990c929
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: (2E,4E,8E,10E)-dodeca-2,4,8,10-tetraenedioic acid
• SMILES (Canonical): C(CC=CC=CC(=O)O)C=CC=CC(=O)O
• SMILES (Isomeric): C(/C=C/C=C/C(=O)O)C/C=C/C=C/C(=O)O
• InChI: InChI=1S/C12H14O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h3-10H,1-2H2,(H,13,14)(H,15,16)/b5-3+,6-4+,9-7+,10-8+
• InChI Key: SXPCMUCUZSVRMB-MIIZMDLZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₄
• Molecular Weight: 222.24 g/mol
• Exact Mass: 222.08920892 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.16
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

• (2E,4E,8E,10E)-dodeca-2,4,8,10-tetraenedioic acid
• 2E,4E,8E,10E-Dodecatetraenedioic acid
• LMFA01170008
• SCHEMBL3504730
• CHEBI:73715
• (all-E)-dodeca-2,4,8,10-tetraenedioic acid
• (all-trans)-dodeca-2,4,8,10-tetraenedioic acid
• Q27144065

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8033	80.33%
Caco-2	+	0.8199	81.99%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7974	79.74%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9412	94.12%
OATP1B3 inhibitior	+	0.9576	95.76%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9049	90.49%
P-glycoprotein inhibitior	-	0.9651	96.51%
P-glycoprotein substrate	-	0.9891	98.91%
CYP3A4 substrate	-	0.7416	74.16%
CYP2C9 substrate	-	0.7709	77.09%
CYP2D6 substrate	-	0.8879	88.79%
CYP3A4 inhibition	-	0.9371	93.71%
CYP2C9 inhibition	-	0.9333	93.33%
CYP2C19 inhibition	-	0.9633	96.33%
CYP2D6 inhibition	-	0.9587	95.87%
CYP1A2 inhibition	-	0.9246	92.46%
CYP2C8 inhibition	-	0.9807	98.07%
CYP inhibitory promiscuity	-	0.9820	98.20%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5701	57.01%
Carcinogenicity (trinary)	Non-required	0.7079	70.79%
Eye corrosion	+	0.8909	89.09%
Eye irritation	+	0.9770	97.70%
Skin irritation	+	0.6054	60.54%
Skin corrosion	+	0.5821	58.21%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8378	83.78%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.6479	64.79%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.4862	48.62%
Acute Oral Toxicity (c)	III	0.8448	84.48%
Estrogen receptor binding	+	0.6086	60.86%
Androgen receptor binding	-	0.7796	77.96%
Thyroid receptor binding	-	0.6927	69.27%
Glucocorticoid receptor binding	-	0.5136	51.36%
Aromatase binding	-	0.6056	60.56%
PPAR gamma	+	0.6946	69.46%
Honey bee toxicity	-	0.9545	95.45%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.7522	75.22%

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	83.02%	99.17%

Plants that contains it

• Ficus subcuneata

Cross-Links

• PubChem: 9543653
• LOTUS: LTS0080036
• wikiData: Q105140432