Alpha-Farnesene

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	b5c26ee9-ff61-436e-8286-af10377bb73f
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name	(3E,6E)-3,7,11-trimethyldodeca-1,3,6,10-tetraene
SMILES (Canonical)	CC(=CCCC(=CCC=C(C)C=C)C)C
SMILES (Isomeric)	CC(=CCC/C(=C/C/C=C(\C)/C=C)/C)C
InChI	InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10+,15-12+
InChI Key	CXENHBSYCFFKJS-VDQVFBMKSA-N
Popularity	1,395 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₅H₂₄
Molecular Weight	204.35 g/mol
Exact Mass	204.187800766 g/mol
Topological Polar Surface Area (TPSA)	0.00 Å²
XlogP	6.10
Atomic LogP (AlogP)	5.20
H-Bond Acceptor	0
H-Bond Donor	0
Rotatable Bonds	6

Synonyms

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Farnesene

502-61-4

a-farnesene

(E,E)-alpha-farnesene

(3E,6E)-3,7,11-trimethyldodeca-1,3,6,10-tetraene

.alpha.-Farnesene

(E)-alpha-Farnesene

1,3,6,10-Dodecatetraene, 3,7,11-trimethyl-, (3E,6E)-

alpha-Farnesene (natural)

(3E,6E)-alpha-Farnesene

There are more than 10 synonyms. If you wish to see them all click here.

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	+	0.9860	98.60%
Caco-2	+	0.9292	92.92%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Nucleus	0.6326	63.26%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.9239	92.39%
OATP1B3 inhibitior	+	0.9322	93.22%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7881	78.81%
P-glycoprotein inhibitior	-	0.9689	96.89%
P-glycoprotein substrate	-	0.9580	95.80%
CYP3A4 substrate	-	0.6281	62.81%
CYP2C9 substrate	-	0.8209	82.09%
CYP2D6 substrate	-	0.7550	75.50%
CYP3A4 inhibition	-	0.9627	96.27%
CYP2C9 inhibition	-	0.8903	89.03%
CYP2C19 inhibition	-	0.8891	88.91%
CYP2D6 inhibition	-	0.9474	94.74%
CYP1A2 inhibition	-	0.7161	71.61%
CYP2C8 inhibition	-	0.9661	96.61%
CYP inhibitory promiscuity	-	0.7252	72.52%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5600	56.00%
Carcinogenicity (trinary)	Warning	0.4862	48.62%
Eye corrosion	+	0.7167	71.67%
Eye irritation	+	0.9582	95.82%
Skin irritation	+	0.8426	84.26%
Skin corrosion	-	0.9833	98.33%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4242	42.42%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5552	55.52%
skin sensitisation	+	0.9235	92.35%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.9778	97.78%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.5797	57.97%
Acute Oral Toxicity (c)	III	0.9077	90.77%
Estrogen receptor binding	-	0.8763	87.63%
Androgen receptor binding	-	0.8494	84.94%
Thyroid receptor binding	-	0.7943	79.43%
Glucocorticoid receptor binding	+	0.5645	56.45%
Aromatase binding	-	0.6435	64.35%
PPAR gamma	+	0.7506	75.06%
Honey bee toxicity	-	0.8851	88.51%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9962	99.62%

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
CHEMBL2581	P07339	Cathepsin D	89.96%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.83%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.88%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	85.41%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.36%	91.11%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.37%	93.10%

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.

Aristolochia gigantea

Artemisia annua

Artemisia argyi

Artemisia capillaris