Linalylformate

Details

• Internal ID: 23e4489d-423c-496a-b793-ce76b6d219ae
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids
• IUPAC Name: 2-ethenyl-2,6-dimethylhept-5-enoate
• SMILES (Canonical): CC(=CCCC(C)(C=C)C(=O)[O-])C
• SMILES (Isomeric): CC(=CCCC(C)(C=C)C(=O)[O-])C
• InChI: InChI=1S/C11H18O2/c1-5-11(4,10(12)13)8-6-7-9(2)3/h5,7H,1,6,8H2,2-4H3,(H,12,13)/p-1
• InChI Key: DVCHJFSLGUNEQZ-UHFFFAOYSA-M
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₇O₂-
• Molecular Weight: 181.25 g/mol
• Exact Mass: 181.122854781 g/mol
• Topological Polar Surface Area (TPSA): 40.10 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 1.68
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9664	96.64%
Caco-2	+	0.6520	65.20%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.3692	36.92%
OATP2B1 inhibitior	-	0.8499	84.99%
OATP1B1 inhibitior	+	0.9281	92.81%
OATP1B3 inhibitior	+	0.8235	82.35%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7308	73.08%
P-glycoprotein inhibitior	-	0.9914	99.14%
P-glycoprotein substrate	-	0.9733	97.33%
CYP3A4 substrate	-	0.5981	59.81%
CYP2C9 substrate	-	0.5973	59.73%
CYP2D6 substrate	-	0.8676	86.76%
CYP3A4 inhibition	-	0.9307	93.07%
CYP2C9 inhibition	-	0.8575	85.75%
CYP2C19 inhibition	-	0.8227	82.27%
CYP2D6 inhibition	-	0.9186	91.86%
CYP1A2 inhibition	-	0.7816	78.16%
CYP2C8 inhibition	-	0.9599	95.99%
CYP inhibitory promiscuity	-	0.8822	88.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5100	51.00%
Carcinogenicity (trinary)	Non-required	0.5704	57.04%
Eye corrosion	+	0.6060	60.60%
Eye irritation	+	0.9242	92.42%
Skin irritation	+	0.8965	89.65%
Skin corrosion	-	0.8794	87.94%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8262	82.62%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5608	56.08%
skin sensitisation	+	0.6540	65.40%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.9000	90.00%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.6053	60.53%
Acute Oral Toxicity (c)	III	0.4505	45.05%
Estrogen receptor binding	-	0.9638	96.38%
Androgen receptor binding	-	0.8021	80.21%
Thyroid receptor binding	-	0.8814	88.14%
Glucocorticoid receptor binding	-	0.7608	76.08%
Aromatase binding	-	0.7827	78.27%
PPAR gamma	-	0.6366	63.66%
Honey bee toxicity	-	0.7683	76.83%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9755	97.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.85%	89.34%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.79%	91.24%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.22%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.79%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.73%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	82.88%	94.73%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	82.74%	92.29%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.97%	94.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.23%	96.90%
CHEMBL340	P08684	Cytochrome P450 3A4	81.14%	91.19%
CHEMBL2581	P07339	Cathepsin D	80.61%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.16%	96.09%

Plants that contains it

• Persicaria bistorta
• Vitex negundo
• Zanthoxylum bungeanum
• Zanthoxylum schinifolium

Cross-Links

• PubChem: 17998685
• NPASS: NPC45674