(r)-Lavandulyl (r)-2-methylbutanoate

Details

• Internal ID: edca87c1-9b8b-47de-84d9-fe2404d2fcbc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids
• IUPAC Name: [(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl] (2R)-2-methylbutanoate
• SMILES (Canonical): CCC(C)C(=O)OCC(CC=C(C)C)C(=C)C
• SMILES (Isomeric): CC[C@@H](C)C(=O)OC[C@H](CC=C(C)C)C(=C)C
• InChI: InChI=1S/C15H26O2/c1-7-13(6)15(16)17-10-14(12(4)5)9-8-11(2)3/h8,13-14H,4,7,9-10H2,1-3,5-6H3/t13-,14+/m1/s1
• InChI Key: WBUQEUATHWMFQO-KGLIPLIRSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 4.12
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

• WBUQEUATHWMFQO-KGLIPLIRSA-N
• (r)-lavandulyl (r)-2-methylbutanoate
• (R)-5-Methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl (R)-2-methylbutanoate
• 850313-17-6

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.8502	85.02%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5378	53.78%
OATP2B1 inhibitior	-	0.8523	85.23%
OATP1B1 inhibitior	+	0.8972	89.72%
OATP1B3 inhibitior	+	0.9059	90.59%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.7585	75.85%
P-glycoprotein inhibitior	-	0.8954	89.54%
P-glycoprotein substrate	-	0.9231	92.31%
CYP3A4 substrate	-	0.5681	56.81%
CYP2C9 substrate	+	0.5955	59.55%
CYP2D6 substrate	-	0.8761	87.61%
CYP3A4 inhibition	-	0.9110	91.10%
CYP2C9 inhibition	-	0.8681	86.81%
CYP2C19 inhibition	-	0.8485	84.85%
CYP2D6 inhibition	-	0.9274	92.74%
CYP1A2 inhibition	-	0.7663	76.63%
CYP2C8 inhibition	-	0.9392	93.92%
CYP inhibitory promiscuity	-	0.6916	69.16%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5274	52.74%
Carcinogenicity (trinary)	Non-required	0.5440	54.40%
Eye corrosion	+	0.6945	69.45%
Eye irritation	+	0.9126	91.26%
Skin irritation	+	0.7782	77.82%
Skin corrosion	-	0.9694	96.94%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5548	55.48%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.6026	60.26%
skin sensitisation	+	0.5719	57.19%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	-	0.9444	94.44%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	-	0.5913	59.13%
Acute Oral Toxicity (c)	IV	0.5800	58.00%
Estrogen receptor binding	-	0.6057	60.57%
Androgen receptor binding	-	0.7451	74.51%
Thyroid receptor binding	-	0.7828	78.28%
Glucocorticoid receptor binding	-	0.7995	79.95%
Aromatase binding	-	0.8272	82.72%
PPAR gamma	-	0.7243	72.43%
Honey bee toxicity	-	0.8242	82.42%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	+	0.9953	99.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.30%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.11%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.82%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.22%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.34%	97.21%
CHEMBL221	P23219	Cyclooxygenase-1	81.51%	90.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.44%	89.34%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.78%	97.29%

Plants that contains it

• Artemisia douglasiana

Cross-Links

• PubChem: 87232330
• LOTUS: LTS0087171
• wikiData: Q105301051