alpha-Myrcene

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	e594fe8c-851d-43a5-9cc3-75ef6438f023
Taxonomy	Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons
IUPAC Name	2-methyl-6-methylideneocta-1,7-diene
SMILES (Canonical)	CC(=C)CCCC(=C)C=C
SMILES (Isomeric)	CC(=C)CCCC(=C)C=C
InChI	InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5H,1-2,4,6-8H2,3H3
InChI Key	VYBREYKSZAROCT-UHFFFAOYSA-N
Popularity	153 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₀H₁₆
Molecular Weight	136.23 g/mol
Exact Mass	136.125200510 g/mol
Topological Polar Surface Area (TPSA)	0.00 Å²
XlogP	4.60
Atomic LogP (AlogP)	3.48
H-Bond Acceptor	0
H-Bond Donor	0
Rotatable Bonds	5

Synonyms

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.alpha.-Myrcene

1686-30-2

2-methyl-6-methylideneocta-1,7-diene

1,7-Octadiene, 2-methyl-6-methylene-

Alpha myrcene

DTXSID50333971

2-Methyl-6-methylene-1,7-octadiene #

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9849	98.49%
Caco-2	+	0.8494	84.94%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Nucleus	0.4857	48.57%
OATP2B1 inhibitior	-	0.8552	85.52%
OATP1B1 inhibitior	+	0.9173	91.73%
OATP1B3 inhibitior	+	0.9279	92.79%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9278	92.78%
P-glycoprotein inhibitior	-	0.9816	98.16%
P-glycoprotein substrate	-	0.9426	94.26%
CYP3A4 substrate	-	0.6531	65.31%
CYP2C9 substrate	-	0.8209	82.09%
CYP2D6 substrate	-	0.7550	75.50%
CYP3A4 inhibition	-	0.9752	97.52%
CYP2C9 inhibition	-	0.9395	93.95%
CYP2C19 inhibition	-	0.9072	90.72%
CYP2D6 inhibition	-	0.9361	93.61%
CYP1A2 inhibition	-	0.6931	69.31%
CYP2C8 inhibition	-	0.9426	94.26%
CYP inhibitory promiscuity	-	0.6893	68.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5200	52.00%
Carcinogenicity (trinary)	Warning	0.4591	45.91%
Eye corrosion	+	0.8925	89.25%
Eye irritation	+	0.9603	96.03%
Skin irritation	+	0.8686	86.86%
Skin corrosion	-	0.8527	85.27%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7046	70.46%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	+	0.9279	92.79%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	-	0.9444	94.44%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.7288	72.88%
Acute Oral Toxicity (c)	III	0.8032	80.32%
Estrogen receptor binding	-	0.9280	92.80%
Androgen receptor binding	-	0.9118	91.18%
Thyroid receptor binding	-	0.8465	84.65%
Glucocorticoid receptor binding	-	0.7279	72.79%
Aromatase binding	-	0.8280	82.80%
PPAR gamma	-	0.7807	78.07%
Honey bee toxicity	-	0.9067	90.67%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.9648	96.48%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	97.88%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.95%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.77%	91.11%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	85.24%	97.34%
CHEMBL2581	P07339	Cathepsin D	84.75%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.13%	97.21%
CHEMBL256	P0DMS8	Adenosine A3 receptor	82.40%	95.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.32%	99.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.