3-Ethenyloctanoic acid

Details

• Internal ID: e44f4593-7a9c-4772-8ca4-f447247ec5e8
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: 3-ethenyloctanoic acid
• SMILES (Canonical): CCCCCC(CC(=O)O)C=C
• SMILES (Isomeric): CCCCCC(CC(=O)O)C=C
• InChI: InChI=1S/C10H18O2/c1-3-5-6-7-9(4-2)8-10(11)12/h4,9H,2-3,5-8H2,1H3,(H,11,12)
• InChI Key: DZKDTZWZURCRKI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₂
• Molecular Weight: 170.25 g/mol
• Exact Mass: 170.130679813 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.84
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9912	99.12%
Caco-2	+	0.7596	75.96%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Plasma membrane	0.6065	60.65%
OATP2B1 inhibitior	-	0.8478	84.78%
OATP1B1 inhibitior	+	0.9156	91.56%
OATP1B3 inhibitior	-	0.3736	37.36%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8953	89.53%
P-glycoprotein inhibitior	-	0.9864	98.64%
P-glycoprotein substrate	-	0.9418	94.18%
CYP3A4 substrate	-	0.6084	60.84%
CYP2C9 substrate	+	0.6882	68.82%
CYP2D6 substrate	-	0.8899	88.99%
CYP3A4 inhibition	-	0.8958	89.58%
CYP2C9 inhibition	-	0.9088	90.88%
CYP2C19 inhibition	-	0.9378	93.78%
CYP2D6 inhibition	-	0.9516	95.16%
CYP1A2 inhibition	+	0.7878	78.78%
CYP2C8 inhibition	-	0.9519	95.19%
CYP inhibitory promiscuity	-	0.9414	94.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6735	67.35%
Carcinogenicity (trinary)	Non-required	0.7378	73.78%
Eye corrosion	+	0.9650	96.50%
Eye irritation	+	0.9726	97.26%
Skin irritation	+	0.8884	88.84%
Skin corrosion	-	0.5358	53.58%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6993	69.93%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	+	0.8847	88.47%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	-	0.8591	85.91%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.4736	47.36%
Acute Oral Toxicity (c)	IV	0.5027	50.27%
Estrogen receptor binding	-	0.8941	89.41%
Androgen receptor binding	-	0.8276	82.76%
Thyroid receptor binding	-	0.8085	80.85%
Glucocorticoid receptor binding	-	0.5955	59.55%
Aromatase binding	-	0.8245	82.45%
PPAR gamma	-	0.7356	73.56%
Honey bee toxicity	-	0.9646	96.46%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5632	56.32%
Fish aquatic toxicity	+	0.9795	97.95%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.85%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.44%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.06%	96.09%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	90.40%	85.94%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.88%	93.56%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.51%	97.29%
CHEMBL221	P23219	Cyclooxygenase-1	84.97%	90.17%
CHEMBL230	P35354	Cyclooxygenase-2	83.16%	89.63%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.65%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.49%	91.19%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.16%	92.08%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.95%	96.95%
CHEMBL3776	Q14790	Caspase-8	81.61%	97.06%
CHEMBL3401	O75469	Pregnane X receptor	81.58%	94.73%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.54%	96.47%
CHEMBL1907	P15144	Aminopeptidase N	80.69%	93.31%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	80.40%	96.00%

Plants that contains it

• Thymus funkii

Cross-Links

• PubChem: 17821102
• LOTUS: LTS0227464
• wikiData: Q104991850