4,8-Dimethylnon-7-enoic acid

Details

• Internal ID: abd5c8e6-16fc-475f-a08b-8534c04a4ef9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids
• IUPAC Name: 4,8-dimethylnon-7-enoic acid
• SMILES (Canonical): CC(CCC=C(C)C)CCC(=O)O
• SMILES (Isomeric): CC(CCC=C(C)C)CCC(=O)O
• InChI: InChI=1S/C11H20O2/c1-9(2)5-4-6-10(3)7-8-11(12)13/h5,10H,4,6-8H2,1-3H3,(H,12,13)
• InChI Key: VMDADXVJUBKTJB-UHFFFAOYSA-N
• Popularity: 0 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: 3.40
• Atomic LogP (AlogP): 3.23
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• 62498-85-5
• SCHEMBL9451976
• DTXSID10559756

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9951	99.51%
Caco-2	+	0.9332	93.32%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5126	51.26%
OATP2B1 inhibitior	-	0.8388	83.88%
OATP1B1 inhibitior	+	0.9325	93.25%
OATP1B3 inhibitior	+	0.8524	85.24%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7292	72.92%
P-glycoprotein inhibitior	-	0.9768	97.68%
P-glycoprotein substrate	-	0.9560	95.60%
CYP3A4 substrate	-	0.6610	66.10%
CYP2C9 substrate	+	0.6882	68.82%
CYP2D6 substrate	-	0.8899	88.99%
CYP3A4 inhibition	-	0.9200	92.00%
CYP2C9 inhibition	-	0.8828	88.28%
CYP2C19 inhibition	-	0.9361	93.61%
CYP2D6 inhibition	-	0.9568	95.68%
CYP1A2 inhibition	-	0.6080	60.80%
CYP2C8 inhibition	-	0.9961	99.61%
CYP inhibitory promiscuity	-	0.9402	94.02%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6315	63.15%
Carcinogenicity (trinary)	Non-required	0.7071	70.71%
Eye corrosion	+	0.5768	57.68%
Eye irritation	+	0.8650	86.50%
Skin irritation	+	0.6769	67.69%
Skin corrosion	-	0.9574	95.74%
Ames mutagenesis	-	0.9400	94.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6821	68.21%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5151	51.51%
skin sensitisation	+	0.7182	71.82%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.7846	78.46%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	-	0.5907	59.07%
Acute Oral Toxicity (c)	III	0.6201	62.01%
Estrogen receptor binding	-	0.9790	97.90%
Androgen receptor binding	-	0.9023	90.23%
Thyroid receptor binding	-	0.7635	76.35%
Glucocorticoid receptor binding	-	0.8553	85.53%
Aromatase binding	-	0.9301	93.01%
PPAR gamma	-	0.8333	83.33%
Honey bee toxicity	-	0.9539	95.39%
Biodegradation	+	0.8750	87.50%
Crustacea aquatic toxicity	-	0.9100	91.00%
Fish aquatic toxicity	+	0.9666	96.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.85%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	93.58%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.74%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.03%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.02%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.14%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.03%	96.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.86%	96.47%
CHEMBL340	P08684	Cytochrome P450 3A4	81.74%	91.19%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.58%	89.34%

Plants that contains it

• Coleus paniculatus

Cross-Links

• PubChem: 14391383
• LOTUS: LTS0130832
• wikiData: Q82442596