3,4-Methylenesebacic acid

Details

• Internal ID: 9cd8c34e-ed21-45b0-a819-cba444abb06b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: 3,4-dimethylidenedecanedioic acid
• SMILES (Canonical): C=C(CCCCCC(=O)O)C(=C)CC(=O)O
• SMILES (Isomeric): C=C(CCCCCC(=O)O)C(=C)CC(=O)O
• InChI: InChI=1S/C12H18O4/c1-9(10(2)8-12(15)16)6-4-3-5-7-11(13)14/h1-8H2,(H,13,14)(H,15,16)
• InChI Key: YVOCTABTPCVYNG-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₄
• Molecular Weight: 226.27 g/mol
• Exact Mass: 226.12050905 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.61
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

• CHEBI:89935
• Q27162118

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7867	78.67%
Caco-2	-	0.5944	59.44%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8350	83.50%
OATP2B1 inhibitior	-	0.8528	85.28%
OATP1B1 inhibitior	+	0.9509	95.09%
OATP1B3 inhibitior	+	0.9425	94.25%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9282	92.82%
P-glycoprotein inhibitior	-	0.9424	94.24%
P-glycoprotein substrate	-	0.9382	93.82%
CYP3A4 substrate	-	0.6786	67.86%
CYP2C9 substrate	-	0.5955	59.55%
CYP2D6 substrate	-	0.8686	86.86%
CYP3A4 inhibition	-	0.8814	88.14%
CYP2C9 inhibition	-	0.9016	90.16%
CYP2C19 inhibition	-	0.9409	94.09%
CYP2D6 inhibition	-	0.9425	94.25%
CYP1A2 inhibition	-	0.8813	88.13%
CYP2C8 inhibition	-	0.9480	94.80%
CYP inhibitory promiscuity	-	0.9757	97.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7635	76.35%
Carcinogenicity (trinary)	Non-required	0.7244	72.44%
Eye corrosion	+	0.5693	56.93%
Eye irritation	+	0.9892	98.92%
Skin irritation	-	0.7442	74.42%
Skin corrosion	-	0.9701	97.01%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5050	50.50%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.6063	60.63%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	-	0.9706	97.06%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.4763	47.63%
Acute Oral Toxicity (c)	III	0.5190	51.90%
Estrogen receptor binding	-	0.8687	86.87%
Androgen receptor binding	-	0.8944	89.44%
Thyroid receptor binding	-	0.7127	71.27%
Glucocorticoid receptor binding	-	0.5956	59.56%
Aromatase binding	-	0.7705	77.05%
PPAR gamma	+	0.6399	63.99%
Honey bee toxicity	-	0.9641	96.41%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9614	96.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.32%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.43%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.54%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.78%	96.09%
CHEMBL2581	P07339	Cathepsin D	84.64%	98.95%
CHEMBL1781	P11387	DNA topoisomerase I	84.24%	97.00%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	84.07%	92.26%
CHEMBL1255126	O15151	Protein Mdm4	82.95%	90.20%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 124202122
• LOTUS: LTS0215943
• wikiData: Q27162118