CID 76514265

Details

• Internal ID: 64d3d6a8-2fc2-4f1d-aabe-05cf930cf4c9
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: 3-hydroxytetradec-13-ene-1,3,4-tricarboxylic acid
• InChI: InChI=1S/C17H28O7/c1-2-3-4-5-6-7-8-9-10-13(15(20)21)17(24,16(22)23)12-11-14(18)19/h2,13,24H,1,3-12H2,(H,18,19)(H,20,21)(H,22,23)
• InChI Key: KAEUHBWCUQSEQR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₇
• Molecular Weight: 344.40 g/mol
• Exact Mass: 344.18350323 g/mol
• Topological Polar Surface Area (TPSA): 132.00 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.67
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6020	60.20%
Caco-2	-	0.8834	88.34%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8004	80.04%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.8722	87.22%
OATP1B3 inhibitior	+	0.9450	94.50%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9088	90.88%
BSEP inhibitior	-	0.7851	78.51%
P-glycoprotein inhibitior	-	0.8816	88.16%
P-glycoprotein substrate	-	0.8981	89.81%
CYP3A4 substrate	-	0.5302	53.02%
CYP2C9 substrate	+	0.6230	62.30%
CYP2D6 substrate	-	0.8651	86.51%
CYP3A4 inhibition	-	0.8142	81.42%
CYP2C9 inhibition	-	0.8596	85.96%
CYP2C19 inhibition	-	0.8728	87.28%
CYP2D6 inhibition	-	0.9386	93.86%
CYP1A2 inhibition	-	0.8260	82.60%
CYP2C8 inhibition	-	0.8608	86.08%
CYP inhibitory promiscuity	-	0.9886	98.86%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8420	84.20%
Carcinogenicity (trinary)	Non-required	0.7155	71.55%
Eye corrosion	-	0.9137	91.37%
Eye irritation	-	0.6246	62.46%
Skin irritation	-	0.6569	65.69%
Skin corrosion	-	0.9599	95.99%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4525	45.25%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.8125	81.25%
skin sensitisation	-	0.7732	77.32%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.8817	88.17%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.8950	89.50%
Acute Oral Toxicity (c)	III	0.7185	71.85%
Estrogen receptor binding	+	0.6011	60.11%
Androgen receptor binding	-	0.6240	62.40%
Thyroid receptor binding	+	0.6687	66.87%
Glucocorticoid receptor binding	+	0.7244	72.44%
Aromatase binding	-	0.6441	64.41%
PPAR gamma	+	0.6976	69.76%
Honey bee toxicity	-	0.8653	86.53%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.8354	83.54%

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	95.84%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.31%	91.11%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	90.89%	92.26%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.85%	95.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.55%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.02%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.49%	89.34%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	85.43%	85.94%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.31%	93.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.05%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.22%	97.29%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.67%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.07%	93.00%
CHEMBL4040	P28482	MAP kinase ERK2	80.80%	83.82%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.14%	96.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76514265
• LOTUS: LTS0098959
• wikiData: Q77568406