Isopentadecanyl isovalerate

Details

• Internal ID: 7a0cc29b-5c09-46ab-945a-df9cc692eb31
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: 13-methyltetradecyl 3-methylbutanoate
• SMILES (Canonical): CC(C)CCCCCCCCCCCCOC(=O)CC(C)C
• SMILES (Isomeric): CC(C)CCCCCCCCCCCCOC(=O)CC(C)C
• InChI: InChI=1S/C20H40O2/c1-18(2)15-13-11-9-7-5-6-8-10-12-14-16-22-20(21)17-19(3)4/h18-19H,5-17H2,1-4H3
• InChI Key: FKKODDUBCOQQCD-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₄₀O₂
• Molecular Weight: 312.50 g/mol
• Exact Mass: 312.302830514 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 8.30
• Atomic LogP (AlogP): 6.52
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9946	99.46%
Caco-2	+	0.8164	81.64%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7214	72.14%
OATP2B1 inhibitior	-	0.8502	85.02%
OATP1B1 inhibitior	+	0.9654	96.54%
OATP1B3 inhibitior	+	0.9098	90.98%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.4746	47.46%
P-glycoprotein inhibitior	-	0.7919	79.19%
P-glycoprotein substrate	-	0.9111	91.11%
CYP3A4 substrate	-	0.5325	53.25%
CYP2C9 substrate	+	0.5942	59.42%
CYP2D6 substrate	-	0.8718	87.18%
CYP3A4 inhibition	-	0.9718	97.18%
CYP2C9 inhibition	-	0.9159	91.59%
CYP2C19 inhibition	-	0.9390	93.90%
CYP2D6 inhibition	-	0.9541	95.41%
CYP1A2 inhibition	-	0.7580	75.80%
CYP2C8 inhibition	-	0.9647	96.47%
CYP inhibitory promiscuity	-	0.9233	92.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5900	59.00%
Carcinogenicity (trinary)	Non-required	0.6208	62.08%
Eye corrosion	+	0.9775	97.75%
Eye irritation	+	0.9459	94.59%
Skin irritation	-	0.5845	58.45%
Skin corrosion	-	0.9970	99.70%
Ames mutagenesis	-	0.9800	98.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5527	55.27%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5467	54.67%
skin sensitisation	+	0.7943	79.43%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	+	0.5816	58.16%
Acute Oral Toxicity (c)	III	0.8634	86.34%
Estrogen receptor binding	-	0.7822	78.22%
Androgen receptor binding	-	0.7532	75.32%
Thyroid receptor binding	+	0.5242	52.42%
Glucocorticoid receptor binding	-	0.7252	72.52%
Aromatase binding	-	0.7536	75.36%
PPAR gamma	-	0.5280	52.80%
Honey bee toxicity	-	0.9664	96.64%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5776	57.76%
Fish aquatic toxicity	+	0.9343	93.43%

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	96.18%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.86%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.01%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	88.85%	83.82%
CHEMBL2885	P07451	Carbonic anhydrase III	87.34%	87.45%
CHEMBL2581	P07339	Cathepsin D	86.95%	98.95%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	85.95%	92.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.31%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.76%	96.47%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.94%	90.71%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.92%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.61%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.16%	93.56%
CHEMBL202	P00374	Dihydrofolate reductase	80.34%	89.92%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 129725843
• LOTUS: LTS0020096
• wikiData: Q104996662