Myrcen-8-yl acetate

Details

• Internal ID: 29ceca10-33d8-4ae7-9a1d-d7e11e90e9b8
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(2E)-2-methyl-6-methylideneocta-2,7-dienyl] acetate
• SMILES (Canonical): CC(=CCCC(=C)C=C)COC(=O)C
• SMILES (Isomeric): C/C(=C\CCC(=C)C=C)/COC(=O)C
• InChI: InChI=1S/C12H18O2/c1-5-10(2)7-6-8-11(3)9-14-12(4)13/h5,8H,1-2,6-7,9H2,3-4H3/b11-8+
• InChI Key: YGUUXLXMTKARJN-DHZHZOJOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₂
• Molecular Weight: 194.27 g/mol
• Exact Mass: 194.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.02
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• SCHEMBL24151464
• YGUUXLXMTKARJN-DHZHZOJOSA-N
• Acetic acid 2-methyl-6-methylene-2,7-octadienyl ester

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9945	99.45%
Caco-2	+	0.8020	80.20%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5700	57.00%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.9262	92.62%
OATP1B3 inhibitior	+	0.8989	89.89%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8200	82.00%
P-glycoprotein inhibitior	-	0.9642	96.42%
P-glycoprotein substrate	-	0.9398	93.98%
CYP3A4 substrate	-	0.5496	54.96%
CYP2C9 substrate	-	0.6147	61.47%
CYP2D6 substrate	-	0.8789	87.89%
CYP3A4 inhibition	-	0.9185	91.85%
CYP2C9 inhibition	-	0.9146	91.46%
CYP2C19 inhibition	-	0.8952	89.52%
CYP2D6 inhibition	-	0.9294	92.94%
CYP1A2 inhibition	-	0.6699	66.99%
CYP2C8 inhibition	-	0.8654	86.54%
CYP inhibitory promiscuity	-	0.7441	74.41%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6200	62.00%
Carcinogenicity (trinary)	Non-required	0.5771	57.71%
Eye corrosion	+	0.8483	84.83%
Eye irritation	+	0.8617	86.17%
Skin irritation	+	0.8127	81.27%
Skin corrosion	-	0.9940	99.40%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6355	63.55%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5599	55.99%
skin sensitisation	+	0.6543	65.43%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.9889	98.89%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	+	0.8007	80.07%
Acute Oral Toxicity (c)	IV	0.5186	51.86%
Estrogen receptor binding	-	0.9271	92.71%
Androgen receptor binding	-	0.8320	83.20%
Thyroid receptor binding	-	0.8705	87.05%
Glucocorticoid receptor binding	-	0.6360	63.60%
Aromatase binding	-	0.7773	77.73%
PPAR gamma	-	0.7776	77.76%
Honey bee toxicity	-	0.7713	77.13%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9950	99.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	93.50%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.65%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.64%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.35%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.27%	91.11%
CHEMBL2581	P07339	Cathepsin D	84.55%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	82.87%	91.19%

Plants that contains it

• Thymus vulgaris

Cross-Links

• PubChem: 5319724
• NPASS: NPC236940