(2E,6E)-3,7-dimethylnona-2,6-dienoic acid

Details

• Internal ID: 62cb1cfb-e3bd-403e-ab46-462da782b553
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids
• IUPAC Name: (2E,6E)-3,7-dimethylnona-2,6-dienoic acid
• SMILES (Canonical): CCC(=CCCC(=CC(=O)O)C)C
• SMILES (Isomeric): CC/C(=C/CC/C(=C/C(=O)O)/C)/C
• InChI: InChI=1S/C11H18O2/c1-4-9(2)6-5-7-10(3)8-11(12)13/h6,8H,4-5,7H2,1-3H3,(H,12,13)/b9-6+,10-8+
• InChI Key: LWHQTPUIZGPQIW-OAMUUVBCSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈O₂
• Molecular Weight: 182.26 g/mol
• Exact Mass: 182.130679813 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.15
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9919	99.19%
Caco-2	+	0.9786	97.86%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Plasma membrane	0.3734	37.34%
OATP2B1 inhibitior	-	0.8472	84.72%
OATP1B1 inhibitior	+	0.9046	90.46%
OATP1B3 inhibitior	+	0.8350	83.50%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8478	84.78%
P-glycoprotein inhibitior	-	0.9847	98.47%
P-glycoprotein substrate	-	0.9484	94.84%
CYP3A4 substrate	-	0.6402	64.02%
CYP2C9 substrate	+	0.6145	61.45%
CYP2D6 substrate	-	0.9169	91.69%
CYP3A4 inhibition	-	0.8978	89.78%
CYP2C9 inhibition	-	0.8480	84.80%
CYP2C19 inhibition	-	0.9076	90.76%
CYP2D6 inhibition	-	0.9278	92.78%
CYP1A2 inhibition	-	0.5793	57.93%
CYP2C8 inhibition	-	0.9301	93.01%
CYP inhibitory promiscuity	-	0.7545	75.45%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6415	64.15%
Carcinogenicity (trinary)	Non-required	0.6409	64.09%
Eye corrosion	+	0.6974	69.74%
Eye irritation	+	0.8164	81.64%
Skin irritation	+	0.6070	60.70%
Skin corrosion	-	0.9707	97.07%
Ames mutagenesis	-	0.7778	77.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.4659	46.59%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	+	0.8078	80.78%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.5940	59.40%
Acute Oral Toxicity (c)	III	0.6968	69.68%
Estrogen receptor binding	-	0.9642	96.42%
Androgen receptor binding	-	0.7340	73.40%
Thyroid receptor binding	-	0.8569	85.69%
Glucocorticoid receptor binding	-	0.8922	89.22%
Aromatase binding	-	0.8168	81.68%
PPAR gamma	-	0.6918	69.18%
Honey bee toxicity	-	0.9195	91.95%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9906	99.06%

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	87.47%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.25%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	85.60%	92.08%
CHEMBL2581	P07339	Cathepsin D	83.40%	98.95%
CHEMBL2061	P19793	Retinoid X receptor alpha	82.39%	91.67%

Plants that contains it

• Aloysia citrodora
• Daphne odora
• Darwinia citriodora

Cross-Links

• PubChem: 21561550
• LOTUS: LTS0258787
• wikiData: Q105158291