(2E,6E)-9-[(2S,3S)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoic acid

Details

• Internal ID: 49d13955-c02c-4dd7-a1cb-592379ef9e45
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: (2E,6E)-9-[(2S,3S)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoic acid
• InChI: InChI=1S/C16H26O3/c1-5-16(4)14(19-16)10-9-12(2)7-6-8-13(3)11-15(17)18/h7,11,14H,5-6,8-10H2,1-4H3,(H,17,18)/b12-7+,13-11+/t14-,16-/m0/s1
• InChI Key: CZRJNVJQSPMQTQ-KBGGHHLCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₃
• Molecular Weight: 266.38 g/mol
• Exact Mass: 266.18819469 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 4.09
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9804	98.04%
Caco-2	+	0.6975	69.75%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5892	58.92%
OATP2B1 inhibitior	-	0.8529	85.29%
OATP1B1 inhibitior	+	0.8651	86.51%
OATP1B3 inhibitior	+	0.9477	94.77%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.6184	61.84%
P-glycoprotein inhibitior	-	0.9138	91.38%
P-glycoprotein substrate	-	0.8651	86.51%
CYP3A4 substrate	+	0.5231	52.31%
CYP2C9 substrate	+	0.6189	61.89%
CYP2D6 substrate	-	0.9088	90.88%
CYP3A4 inhibition	-	0.5225	52.25%
CYP2C9 inhibition	-	0.6656	66.56%
CYP2C19 inhibition	-	0.6361	63.61%
CYP2D6 inhibition	-	0.9133	91.33%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.8012	80.12%
CYP inhibitory promiscuity	-	0.7609	76.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8215	82.15%
Carcinogenicity (trinary)	Non-required	0.6368	63.68%
Eye corrosion	-	0.9569	95.69%
Eye irritation	-	0.9437	94.37%
Skin irritation	+	0.5138	51.38%
Skin corrosion	-	0.9548	95.48%
Ames mutagenesis	-	0.6778	67.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.6611	66.11%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	+	0.6388	63.88%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.4586	45.86%
Acute Oral Toxicity (c)	III	0.6134	61.34%
Estrogen receptor binding	-	0.5123	51.23%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5179	51.79%
Glucocorticoid receptor binding	-	0.5253	52.53%
Aromatase binding	-	0.6221	62.21%
PPAR gamma	+	0.6364	63.64%
Honey bee toxicity	-	0.8699	86.99%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9742	97.42%

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	94.84%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.67%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.32%	91.11%
CHEMBL2039	P27338	Monoamine oxidase B	87.62%	92.51%
CHEMBL2061	P19793	Retinoid X receptor alpha	86.81%	91.67%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.71%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.48%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	83.77%	91.19%
CHEMBL233	P35372	Mu opioid receptor	81.04%	97.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.74%	96.61%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163045981
• LOTUS: LTS0130705
• wikiData: Q104973087