2-Propan-2-yloct-5-enoic acid

Details

• Internal ID: 5ca9b874-d566-4905-8444-65e64ae1a4e7
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: 2-propan-2-yloct-5-enoic acid
• SMILES (Canonical): CCC=CCCC(C(C)C)C(=O)O
• SMILES (Isomeric): CCC=CCCC(C(C)C)C(=O)O
• InChI: InChI=1S/C11H20O2/c1-4-5-6-7-8-10(9(2)3)11(12)13/h5-6,9-10H,4,7-8H2,1-3H3,(H,12,13)
• InChI Key: YVVODDUTCGDELV-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₀O₂
• Molecular Weight: 184.27 g/mol
• Exact Mass: 184.146329876 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.09
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9945	99.45%
Caco-2	+	0.5534	55.34%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4676	46.76%
OATP2B1 inhibitior	-	0.8427	84.27%
OATP1B1 inhibitior	+	0.9003	90.03%
OATP1B3 inhibitior	+	0.8021	80.21%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8933	89.33%
P-glycoprotein inhibitior	-	0.9808	98.08%
P-glycoprotein substrate	-	0.9495	94.95%
CYP3A4 substrate	-	0.6948	69.48%
CYP2C9 substrate	+	0.6453	64.53%
CYP2D6 substrate	-	0.8826	88.26%
CYP3A4 inhibition	-	0.9499	94.99%
CYP2C9 inhibition	-	0.7826	78.26%
CYP2C19 inhibition	-	0.9237	92.37%
CYP2D6 inhibition	-	0.9467	94.67%
CYP1A2 inhibition	+	0.5281	52.81%
CYP2C8 inhibition	-	0.9905	99.05%
CYP inhibitory promiscuity	-	0.8587	85.87%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6415	64.15%
Carcinogenicity (trinary)	Non-required	0.6917	69.17%
Eye corrosion	+	0.9042	90.42%
Eye irritation	+	0.7112	71.12%
Skin irritation	-	0.6279	62.79%
Skin corrosion	-	0.9786	97.86%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6108	61.08%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	+	0.8801	88.01%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.5763	57.63%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.7488	74.88%
Acute Oral Toxicity (c)	III	0.7488	74.88%
Estrogen receptor binding	-	0.9353	93.53%
Androgen receptor binding	-	0.7519	75.19%
Thyroid receptor binding	-	0.8201	82.01%
Glucocorticoid receptor binding	-	0.6911	69.11%
Aromatase binding	-	0.9384	93.84%
PPAR gamma	-	0.6692	66.92%
Honey bee toxicity	-	0.9669	96.69%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	+	0.9831	98.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.35%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.38%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.08%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.80%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.50%	96.47%
CHEMBL4040	P28482	MAP kinase ERK2	86.14%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	86.04%	90.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.33%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.59%	97.29%

Plants that contains it

• Tripleurospermum inodorum

Cross-Links

• PubChem: 89810414
• LOTUS: LTS0178352
• wikiData: Q105366059