Farnesal

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	fc76fd75-7672-4204-b286-3337cc5007db
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name	(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal
SMILES (Canonical)	CC(=CCCC(=CCCC(=CC=O)C)C)C
SMILES (Isomeric)	CC(=CCC/C(=C/CC/C(=C/C=O)/C)/C)C
InChI	InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11+
InChI Key	YHRUHBBTQZKMEX-YFVJMOTDSA-N
Popularity	151 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₅H₂₄O
Molecular Weight	220.35 g/mol
Exact Mass	220.182715385 g/mol
Topological Polar Surface Area (TPSA)	17.10 Å²
XlogP	4.90
Atomic LogP (AlogP)	4.60
H-Bond Acceptor	1
H-Bond Donor	0
Rotatable Bonds	7

Synonyms

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19317-11-4

(2E,6E)-Farnesal

(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal

502-67-0

E,E-Farnesal

trans-farnesal

trans,trans-Farnesal

2-trans,6-trans-Farnesal

(E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienal

trans,trans-2,6-Farnesal

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	+	0.9931	99.31%
Caco-2	+	0.9331	93.31%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Nucleus	0.5313	53.13%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.9182	91.82%
OATP1B3 inhibitior	+	0.9193	91.93%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.5630	56.30%
P-glycoprotein inhibitior	-	0.9589	95.89%
P-glycoprotein substrate	-	0.9629	96.29%
CYP3A4 substrate	-	0.6083	60.83%
CYP2C9 substrate	+	0.5960	59.60%
CYP2D6 substrate	-	0.8615	86.15%
CYP3A4 inhibition	-	0.9808	98.08%
CYP2C9 inhibition	-	0.9026	90.26%
CYP2C19 inhibition	-	0.9236	92.36%
CYP2D6 inhibition	-	0.9630	96.30%
CYP1A2 inhibition	-	0.6663	66.63%
CYP2C8 inhibition	-	0.9796	97.96%
CYP inhibitory promiscuity	-	0.7472	74.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5600	56.00%
Carcinogenicity (trinary)	Non-required	0.5749	57.49%
Eye corrosion	+	0.7826	78.26%
Eye irritation	+	0.8457	84.57%
Skin irritation	+	0.8885	88.85%
Skin corrosion	-	0.8908	89.08%
Ames mutagenesis	-	0.9500	95.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6982	69.82%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	+	0.9506	95.06%
Respiratory toxicity	-	0.9444	94.44%
Reproductive toxicity	-	0.9889	98.89%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.6699	66.99%
Acute Oral Toxicity (c)	III	0.7371	73.71%
Estrogen receptor binding	-	0.8823	88.23%
Androgen receptor binding	-	0.8160	81.60%
Thyroid receptor binding	-	0.7054	70.54%
Glucocorticoid receptor binding	-	0.5879	58.79%
Aromatase binding	-	0.8091	80.91%
PPAR gamma	+	0.7067	70.67%
Honey bee toxicity	-	0.9238	92.38%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9839	98.39%

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
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.15%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.13%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	87.22%	94.73%
CHEMBL2581	P07339	Cathepsin D	85.09%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.92%	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.