Lavandulyl isobutyrate

Details

• Internal ID: aa3dd923-150c-41ed-a49c-1a921d808e18
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids
• IUPAC Name: (5-methyl-2-prop-1-en-2-ylhex-4-enyl) 2-methylpropanoate
• SMILES (Canonical): CC(C)C(=O)OCC(CC=C(C)C)C(=C)C
• SMILES (Isomeric): CC(C)C(=O)OCC(CC=C(C)C)C(=C)C
• InChI: InChI=1S/C14H24O2/c1-10(2)7-8-13(11(3)4)9-16-14(15)12(5)6/h7,12-13H,3,8-9H2,1-2,4-6H3
• InChI Key: HPBLXFPAJRUZKY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₄O₂
• Molecular Weight: 224.34 g/mol
• Exact Mass: 224.177630004 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 3.73
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• SCHEMBL23923660
• HPBLXFPAJRUZKY-UHFFFAOYSA-N
• Q67880162
• (R)-5-Methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl isobutyrate
• Propanoic acid, 2-methyl-, (2R)-5-methyl-2-(1-methylethenyl)-4-hexen-1-yl ester
• Propanoic acid, 2-methyl-, (2R)-5-methyl-2-(1-methylethenyl)-4-hexenyl ester
• Propanoic acid, 2-methyl-, 5-methyl-2-(1-methylethenyl)-4-hexenyl ester, (R)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9955	99.55%
Caco-2	+	0.7998	79.98%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6062	60.62%
OATP2B1 inhibitior	-	0.8545	85.45%
OATP1B1 inhibitior	+	0.9314	93.14%
OATP1B3 inhibitior	+	0.9191	91.91%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7846	78.46%
P-glycoprotein inhibitior	-	0.9160	91.60%
P-glycoprotein substrate	-	0.9487	94.87%
CYP3A4 substrate	-	0.5805	58.05%
CYP2C9 substrate	+	0.5955	59.55%
CYP2D6 substrate	-	0.8761	87.61%
CYP3A4 inhibition	-	0.9171	91.71%
CYP2C9 inhibition	-	0.9175	91.75%
CYP2C19 inhibition	-	0.8679	86.79%
CYP2D6 inhibition	-	0.9393	93.93%
CYP1A2 inhibition	-	0.8353	83.53%
CYP2C8 inhibition	-	0.9637	96.37%
CYP inhibitory promiscuity	-	0.7432	74.32%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5557	55.57%
Carcinogenicity (trinary)	Non-required	0.5888	58.88%
Eye corrosion	+	0.8623	86.23%
Eye irritation	+	0.9077	90.77%
Skin irritation	+	0.8945	89.45%
Skin corrosion	-	0.9396	93.96%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4385	43.85%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5776	57.76%
skin sensitisation	+	0.6925	69.25%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	-	0.9667	96.67%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.5750	57.50%
Acute Oral Toxicity (c)	III	0.4006	40.06%
Estrogen receptor binding	-	0.6524	65.24%
Androgen receptor binding	-	0.7689	76.89%
Thyroid receptor binding	-	0.6639	66.39%
Glucocorticoid receptor binding	-	0.8065	80.65%
Aromatase binding	-	0.7362	73.62%
PPAR gamma	-	0.7199	71.99%
Honey bee toxicity	-	0.7727	77.27%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.8800	88.00%
Fish aquatic toxicity	+	0.9694	96.94%

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	90.33%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.10%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.09%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.70%	96.95%
CHEMBL2581	P07339	Cathepsin D	84.23%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.74%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	81.05%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.73%	97.21%

Plants that contains it

• Ferula paniculata

Cross-Links

• PubChem: 527270
• LOTUS: LTS0146883
• wikiData: Q67880162