3-Ethenyl-3,7-dimethyloct-6-enoic acid

Details

• Internal ID: 5a3593fe-6eba-484c-a327-ad971831d87c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids
• IUPAC Name: 3-ethenyl-3,7-dimethyloct-6-enoic acid
• SMILES (Canonical): CC(=CCCC(C)(CC(=O)O)C=C)C
• SMILES (Isomeric): CC(=CCCC(C)(CC(=O)O)C=C)C
• InChI: InChI=1S/C12H20O2/c1-5-12(4,9-11(13)14)8-6-7-10(2)3/h5,7H,1,6,8-9H2,2-4H3,(H,13,14)
• InChI Key: LVUOVZBYBQSRKR-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₂
• Molecular Weight: 196.29 g/mol
• Exact Mass: 196.146329876 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.40
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• 3-ETHENYL-3,7-DIMETHYLOCT-6-ENOIC ACID
• SCHEMBL580034
• DTXSID30520206

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9818	98.18%
Caco-2	+	0.8518	85.18%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4787	47.87%
OATP2B1 inhibitior	-	0.8482	84.82%
OATP1B1 inhibitior	+	0.9345	93.45%
OATP1B3 inhibitior	+	0.8765	87.65%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7394	73.94%
P-glycoprotein inhibitior	-	0.9796	97.96%
P-glycoprotein substrate	-	0.9588	95.88%
CYP3A4 substrate	-	0.5986	59.86%
CYP2C9 substrate	-	0.5942	59.42%
CYP2D6 substrate	-	0.8944	89.44%
CYP3A4 inhibition	-	0.8729	87.29%
CYP2C9 inhibition	-	0.8324	83.24%
CYP2C19 inhibition	-	0.8375	83.75%
CYP2D6 inhibition	-	0.9372	93.72%
CYP1A2 inhibition	-	0.6075	60.75%
CYP2C8 inhibition	-	0.9626	96.26%
CYP inhibitory promiscuity	-	0.9103	91.03%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6215	62.15%
Carcinogenicity (trinary)	Non-required	0.6665	66.65%
Eye corrosion	+	0.4839	48.39%
Eye irritation	+	0.9494	94.94%
Skin irritation	+	0.8648	86.48%
Skin corrosion	-	0.8794	87.94%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6034	60.34%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.5424	54.24%
skin sensitisation	+	0.8004	80.04%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	-	0.7250	72.50%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.5911	59.11%
Acute Oral Toxicity (c)	III	0.7743	77.43%
Estrogen receptor binding	-	0.9720	97.20%
Androgen receptor binding	-	0.8368	83.68%
Thyroid receptor binding	-	0.8697	86.97%
Glucocorticoid receptor binding	-	0.7969	79.69%
Aromatase binding	-	0.8557	85.57%
PPAR gamma	-	0.8420	84.20%
Honey bee toxicity	-	0.7338	73.38%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.9632	96.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.46%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.16%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.57%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.75%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	82.17%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.17%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.10%	91.11%

Plants that contains it

• Elsholtzia blanda
• Elsholtzia fruticosa
• Lavandula latifolia
• Micromeria juliana
• Ocimum gratissimum subsp. gratissimum
• Origanum vulgare
• Ruta chalepensis
• Satureja cuneifolia
• Satureja subspicata subsp. liburnica
• Teucrium salviastrum
• Thymus × citriodorus
• Thymus broussonetii

Cross-Links

• PubChem: 13128171
• LOTUS: LTS0209540
• wikiData: Q105007085