(Z)-oct-2-ene-1,3,8-tricarboxylic acid

Details

• Internal ID: 11fed5aa-323a-44ad-88f9-bf245fe7c1cc
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: (Z)-oct-2-ene-1,3,8-tricarboxylic acid
• SMILES (Canonical): C(CCC(=CCC(=O)O)C(=O)O)CCC(=O)O
• SMILES (Isomeric): C(CC/C(=C/CC(=O)O)/C(=O)O)CCC(=O)O
• InChI: InChI=1S/C11H16O6/c12-9(13)5-3-1-2-4-8(11(16)17)6-7-10(14)15/h6H,1-5,7H2,(H,12,13)(H,14,15)(H,16,17)/b8-6-
• InChI Key: FJEOWKWJJXFJGT-VURMDHGXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₆
• Molecular Weight: 244.24 g/mol
• Exact Mass: 244.09468823 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.51
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8075	80.75%
Caco-2	+	0.4903	49.03%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8518	85.18%
OATP2B1 inhibitior	-	0.8520	85.20%
OATP1B1 inhibitior	+	0.9114	91.14%
OATP1B3 inhibitior	+	0.9427	94.27%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9353	93.53%
P-glycoprotein inhibitior	-	0.9723	97.23%
P-glycoprotein substrate	-	0.9765	97.65%
CYP3A4 substrate	-	0.6600	66.00%
CYP2C9 substrate	-	0.7552	75.52%
CYP2D6 substrate	-	0.8984	89.84%
CYP3A4 inhibition	-	0.9259	92.59%
CYP2C9 inhibition	-	0.9170	91.70%
CYP2C19 inhibition	-	0.9555	95.55%
CYP2D6 inhibition	-	0.9469	94.69%
CYP1A2 inhibition	-	0.8786	87.86%
CYP2C8 inhibition	-	0.9635	96.35%
CYP inhibitory promiscuity	-	0.9733	97.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7735	77.35%
Carcinogenicity (trinary)	Non-required	0.7029	70.29%
Eye corrosion	+	0.5651	56.51%
Eye irritation	+	0.9871	98.71%
Skin irritation	-	0.7765	77.65%
Skin corrosion	-	0.9736	97.36%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6150	61.50%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.7007	70.07%
Respiratory toxicity	+	0.8889	88.89%
Reproductive toxicity	-	0.9225	92.25%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.7115	71.15%
Acute Oral Toxicity (c)	IV	0.5045	50.45%
Estrogen receptor binding	-	0.6688	66.88%
Androgen receptor binding	-	0.7829	78.29%
Thyroid receptor binding	-	0.8010	80.10%
Glucocorticoid receptor binding	-	0.5136	51.36%
Aromatase binding	-	0.7191	71.91%
PPAR gamma	-	0.5503	55.03%
Honey bee toxicity	-	0.9595	95.95%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9162	91.62%

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	91.20%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.33%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.01%	96.09%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	86.95%	92.26%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	82.19%	83.57%
CHEMBL1829	O15379	Histone deacetylase 3	81.09%	95.00%
CHEMBL2581	P07339	Cathepsin D	80.58%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101893001
• LOTUS: LTS0124151
• wikiData: Q77517999