(2R,6E,9E)-2,6-dimethyl-10-[(1S)-4-methylcyclohex-3-en-1-yl]undeca-6,9-dienoic acid

Details

• Internal ID: 8df0d39c-4157-40a0-8ef5-0d4435131bbd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (2R,6E,9E)-2,6-dimethyl-10-[(1S)-4-methylcyclohex-3-en-1-yl]undeca-6,9-dienoic acid
• InChI: InChI=1S/C20H32O2/c1-15(8-6-10-18(4)20(21)22)7-5-9-17(3)19-13-11-16(2)12-14-19/h7,9,11,18-19H,5-6,8,10,12-14H2,1-4H3,(H,21,22)/b15-7+,17-9+/t18-,19-/m1/s1
• InChI Key: XGCJEISMCSPXTA-DMBKDIJPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₂
• Molecular Weight: 304.50 g/mol
• Exact Mass: 304.240230259 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 5.91
• H-Bond Acceptor: 1
• 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	+	0.9949	99.49%
Caco-2	+	0.6471	64.71%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5297	52.97%
OATP2B1 inhibitior	-	0.8543	85.43%
OATP1B1 inhibitior	+	0.9105	91.05%
OATP1B3 inhibitior	-	0.2453	24.53%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.7823	78.23%
P-glycoprotein inhibitior	-	0.8236	82.36%
P-glycoprotein substrate	-	0.7804	78.04%
CYP3A4 substrate	+	0.5099	50.99%
CYP2C9 substrate	+	0.6882	68.82%
CYP2D6 substrate	-	0.8899	88.99%
CYP3A4 inhibition	-	0.8698	86.98%
CYP2C9 inhibition	-	0.7524	75.24%
CYP2C19 inhibition	-	0.8887	88.87%
CYP2D6 inhibition	-	0.9329	93.29%
CYP1A2 inhibition	-	0.7880	78.80%
CYP2C8 inhibition	-	0.8725	87.25%
CYP inhibitory promiscuity	-	0.8314	83.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8043	80.43%
Carcinogenicity (trinary)	Non-required	0.6344	63.44%
Eye corrosion	-	0.7963	79.63%
Eye irritation	-	0.8829	88.29%
Skin irritation	-	0.5471	54.71%
Skin corrosion	-	0.9888	98.88%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6450	64.50%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5052	50.52%
skin sensitisation	+	0.8371	83.71%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.8431	84.31%
Acute Oral Toxicity (c)	III	0.6268	62.68%
Estrogen receptor binding	-	0.6705	67.05%
Androgen receptor binding	-	0.7338	73.38%
Thyroid receptor binding	+	0.6459	64.59%
Glucocorticoid receptor binding	-	0.6392	63.92%
Aromatase binding	-	0.6149	61.49%
PPAR gamma	+	0.7608	76.08%
Honey bee toxicity	-	0.9629	96.29%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9954	99.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.46%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.98%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.62%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.69%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.75%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.37%	90.71%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.21%	96.47%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.64%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	86.51%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.29%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.70%	99.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.39%	93.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.33%	96.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.27%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.89%	95.50%

Plants that contains it

• Helichrysum heterolasium

Cross-Links

• PubChem: 162886213
• LOTUS: LTS0020987
• wikiData: Q105327496