2-Heptylidenebutanedioic acid

Details

• Internal ID: 9279bbaa-d1d0-44aa-9316-5cadd24d7dc2
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: 2-heptylidenebutanedioic acid
• InChI: InChI=1S/C11H18O4/c1-2-3-4-5-6-7-9(11(14)15)8-10(12)13/h7H,2-6,8H2,1H3,(H,12,13)(H,14,15)
• InChI Key: UIOKWKMSXOTETD-UHFFFAOYSA-N
• Popularity: 33 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈O₄
• Molecular Weight: 214.26 g/mol
• Exact Mass: 214.12050905 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.44
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

• 111430-51-4
• DTXSID60710779
• RefChem:87266
• 2-HEPTYLIDENEBUTANEDIOate
• DTXCID70661526
• SCHEMBL9231248

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9520	95.20%
Caco-2	+	0.6642	66.42%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7511	75.11%
OATP2B1 inhibitior	-	0.8483	84.83%
OATP1B1 inhibitior	+	0.8715	87.15%
OATP1B3 inhibitior	+	0.9153	91.53%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9294	92.94%
P-glycoprotein inhibitior	-	0.9723	97.23%
P-glycoprotein substrate	-	0.9004	90.04%
CYP3A4 substrate	-	0.6662	66.62%
CYP2C9 substrate	+	0.6145	61.45%
CYP2D6 substrate	-	0.9169	91.69%
CYP3A4 inhibition	-	0.8585	85.85%
CYP2C9 inhibition	-	0.9233	92.33%
CYP2C19 inhibition	-	0.9376	93.76%
CYP2D6 inhibition	-	0.9115	91.15%
CYP1A2 inhibition	-	0.5771	57.71%
CYP2C8 inhibition	-	0.9461	94.61%
CYP inhibitory promiscuity	-	0.9464	94.64%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7835	78.35%
Carcinogenicity (trinary)	Non-required	0.7135	71.35%
Eye corrosion	-	0.7569	75.69%
Eye irritation	+	0.9543	95.43%
Skin irritation	-	0.7174	71.74%
Skin corrosion	-	0.9211	92.11%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5360	53.60%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5499	54.99%
skin sensitisation	-	0.7299	72.99%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	-	0.8997	89.97%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.5628	56.28%
Acute Oral Toxicity (c)	IV	0.7023	70.23%
Estrogen receptor binding	-	0.7985	79.85%
Androgen receptor binding	-	0.7387	73.87%
Thyroid receptor binding	-	0.7907	79.07%
Glucocorticoid receptor binding	-	0.5362	53.62%
Aromatase binding	-	0.8373	83.73%
PPAR gamma	+	0.8508	85.08%
Honey bee toxicity	-	0.9928	99.28%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	+	0.7053	70.53%
Fish aquatic toxicity	+	0.9919	99.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	97.62%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.61%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.24%	92.08%
CHEMBL2581	P07339	Cathepsin D	94.92%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	89.38%	89.63%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.20%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.41%	96.09%
CHEMBL299	P17252	Protein kinase C alpha	85.30%	98.03%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.93%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.56%	96.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.44%	94.33%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	82.16%	96.00%
CHEMBL1781	P11387	DNA topoisomerase I	81.91%	97.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	80.99%	91.81%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.71%	93.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.59%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54355103
• LOTUS: LTS0016051
• wikiData: Q82646183