Propanoic acid, 2,2-dimethyl-, [(E,E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl] ester

Details

• Internal ID: 1ab96b76-b554-470e-9855-1d465499576a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2,2-dimethylpropanoate
• SMILES (Canonical): CC(=CCCC(=CCCC(=CCOC(=O)C(C)(C)C)C)C)C
• SMILES (Isomeric): CC(=CCC/C(=C/CC/C(=C/COC(=O)C(C)(C)C)/C)/C)C
• InChI: InChI=1S/C20H34O2/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-22-19(21)20(5,6)7/h10,12,14H,8-9,11,13,15H2,1-7H3/b17-12+,18-14+
• InChI Key: CYWNSUFRJHLCQT-NXGXIAAHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₂
• Molecular Weight: 306.50 g/mol
• Exact Mass: 306.255880323 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 6.70
• Atomic LogP (AlogP): 5.99
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

• Propanoic acid, 2,2-dimethyl-, [(E,E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl] ester
• (2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl pivalate #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9936	99.36%
Caco-2	+	0.8357	83.57%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6294	62.94%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.9314	93.14%
OATP1B3 inhibitior	+	0.7924	79.24%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.7632	76.32%
P-glycoprotein inhibitior	-	0.7853	78.53%
P-glycoprotein substrate	-	0.9556	95.56%
CYP3A4 substrate	+	0.5092	50.92%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8391	83.91%
CYP3A4 inhibition	-	0.9566	95.66%
CYP2C9 inhibition	-	0.8555	85.55%
CYP2C19 inhibition	-	0.8228	82.28%
CYP2D6 inhibition	-	0.9249	92.49%
CYP1A2 inhibition	-	0.7853	78.53%
CYP2C8 inhibition	-	0.9329	93.29%
CYP inhibitory promiscuity	-	0.7518	75.18%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6100	61.00%
Carcinogenicity (trinary)	Warning	0.4916	49.16%
Eye corrosion	+	0.5510	55.10%
Eye irritation	-	0.6450	64.50%
Skin irritation	+	0.7997	79.97%
Skin corrosion	-	0.9927	99.27%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4178	41.78%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	+	0.6388	63.88%
Respiratory toxicity	-	0.9222	92.22%
Reproductive toxicity	-	0.9333	93.33%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.6858	68.58%
Acute Oral Toxicity (c)	IV	0.5331	53.31%
Estrogen receptor binding	-	0.6095	60.95%
Androgen receptor binding	-	0.7936	79.36%
Thyroid receptor binding	-	0.4894	48.94%
Glucocorticoid receptor binding	-	0.6338	63.38%
Aromatase binding	+	0.6392	63.92%
PPAR gamma	+	0.5807	58.07%
Honey bee toxicity	-	0.8430	84.30%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9909	99.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.75%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.24%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.58%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.31%	97.25%
CHEMBL2581	P07339	Cathepsin D	87.99%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	86.52%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.25%	89.34%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.06%	96.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.18%	94.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.17%	94.45%

Plants that contains it

• Citrus maxima

Cross-Links

• PubChem: 5366022
• NPASS: NPC178151