Linalyl butyrate

Details

• Internal ID: 66c4268d-4b11-4183-8e00-6bea55861880
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids
• IUPAC Name: 3,7-dimethylocta-1,6-dien-3-yl butanoate
• InChI: InChI=1S/C14H24O2/c1-6-9-13(15)16-14(5,7-2)11-8-10-12(3)4/h7,10H,2,6,8-9,11H2,1,3-5H3
• InChI Key: FHLGUOHLUFIAAA-UHFFFAOYSA-N
• Popularity: 36 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: 4.10
• Atomic LogP (AlogP): 4.02
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

• 78-36-4
• Linalyl butanoate
• 3,7-dimethylocta-1,6-dien-3-yl butanoate
• BUTANOIC ACID, 1-ETHENYL-1,5-DIMETHYL-4-HEXENYL ESTER
• FEMA No. 2639
• 3,7-Dimethyl-1,6-octadien-3-yl butyrate
• Butyric acid, 1,5-dimethyl-1-vinyl-4-hexenyl ester
• 1,6-Octadien-3-ol, 3,7-dimethyl-, butyrate
• 7K9F6ZOH3S
• Butanoic acid, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl ester
• NSC-46144
• DTXSID20861635
• RefChem:153479
• DTXCID70810532
• 201-109-8
• 3,7-Dimethylocta-1,6-dien-3-yl butyrate
• Butyric acid, linalyl ester
• 1,5-Dimethyl-1-vinyl-4-hexenyl butyrate
• Butyric Acid Linalyl Ester
• 1-Ethenyl-1,5-dimethyl-4-hexenyl butanoate
• 3,7-Dimethyl-1,6-octadien-3-yl butanoate
• MFCD00048716
• EINECS 201-109-8
• NSC 46144
• UNII-7K9F6ZOH3S
• linalylbutyrat
• AI3-24201
• LINALOOL BUTYRATE
• (1,5-dimethyl-1-vinyl-hex-4-enyl) butanoate
• SCHEMBL310250
• orb2664727
• LINALYL BUTYRATE [FHFI]
• FEMA 2639
• Linalyl butyrate, >=95%, FG
• CHEBI:171782
• NSC46144
• AKOS027320567
• CS-W014706
• AS-64035
• Butanoic acid,5-dimethyl-4-hexenyl ester
• L0275
• NS00012792
• D91261
• Butyric acid,5-dimethyl-1-vinyl-4-hexenyl ester
• 3,7-DIMETHYL-1,6-OCTADIEN-3-OL BUTYRATE
• Butyric acid, 1, 5-dimethyl-1-vinyl-4-hexenyl ester
• Q27268463
• Butyric acid, 1,5-dimethyl-1-vinyl-4-hexenyl ester (8CI)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9947	99.47%
Caco-2	+	0.8260	82.60%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5032	50.32%
OATP2B1 inhibitior	-	0.8500	85.00%
OATP1B1 inhibitior	+	0.8999	89.99%
OATP1B3 inhibitior	+	0.8871	88.71%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.6872	68.72%
P-glycoprotein inhibitior	-	0.9600	96.00%
P-glycoprotein substrate	-	0.9003	90.03%
CYP3A4 substrate	-	0.5211	52.11%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8708	87.08%
CYP3A4 inhibition	-	0.8108	81.08%
CYP2C9 inhibition	-	0.8199	81.99%
CYP2C19 inhibition	-	0.6827	68.27%
CYP2D6 inhibition	-	0.9206	92.06%
CYP1A2 inhibition	-	0.6121	61.21%
CYP2C8 inhibition	-	0.8622	86.22%
CYP inhibitory promiscuity	-	0.7083	70.83%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5200	52.00%
Carcinogenicity (trinary)	Non-required	0.5085	50.85%
Eye corrosion	-	0.5623	56.23%
Eye irritation	+	0.9304	93.04%
Skin irritation	+	0.6863	68.63%
Skin corrosion	-	0.9867	98.67%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6495	64.95%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.6468	64.68%
skin sensitisation	+	0.8595	85.95%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.9111	91.11%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.5693	56.93%
Acute Oral Toxicity (c)	III	0.8396	83.96%
Estrogen receptor binding	-	0.9265	92.65%
Androgen receptor binding	-	0.9291	92.91%
Thyroid receptor binding	-	0.7474	74.74%
Glucocorticoid receptor binding	-	0.7703	77.03%
Aromatase binding	-	0.8440	84.40%
PPAR gamma	-	0.8122	81.22%
Honey bee toxicity	-	0.7835	78.35%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9729	97.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	91.25%	99.17%
CHEMBL2581	P07339	Cathepsin D	89.69%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.35%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.96%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.95%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.81%	96.95%
CHEMBL255	P29275	Adenosine A2b receptor	86.71%	98.59%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.52%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	84.34%	92.08%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	83.91%	82.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.80%	97.25%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.50%	94.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.90%	86.33%

Plants that contains it

• Camptotheca acuminata

Cross-Links

• PubChem: 62321
• NPASS: NPC71918