(E)-Linifolone

Details

• Internal ID: 6c0bfd74-7fa7-4f1f-b3d0-67741ec27f5a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 3-[(4E)-4,8-dimethyl-6-oxonona-4,7-dienyl]-2H-furan-5-one
• InChI: InChI=1S/C15H20O3/c1-11(2)7-14(16)8-12(3)5-4-6-13-9-15(17)18-10-13/h7-9H,4-6,10H2,1-3H3/b12-8+
• InChI Key: SZHJDXKBXJJFHM-XYOKQWHBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.12
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• E-7H-5-Dehydro-4-oxofarnesen-11,13-carbolactone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9928	99.28%
Caco-2	+	0.7664	76.64%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7522	75.22%
OATP2B1 inhibitior	-	0.8569	85.69%
OATP1B1 inhibitior	+	0.9267	92.67%
OATP1B3 inhibitior	+	0.9399	93.99%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	-	0.7142	71.42%
P-glycoprotein inhibitior	-	0.9355	93.55%
P-glycoprotein substrate	-	0.7297	72.97%
CYP3A4 substrate	-	0.5171	51.71%
CYP2C9 substrate	-	0.5975	59.75%
CYP2D6 substrate	-	0.9053	90.53%
CYP3A4 inhibition	-	0.8387	83.87%
CYP2C9 inhibition	-	0.6673	66.73%
CYP2C19 inhibition	-	0.7107	71.07%
CYP2D6 inhibition	-	0.8318	83.18%
CYP1A2 inhibition	+	0.5403	54.03%
CYP2C8 inhibition	-	0.9075	90.75%
CYP inhibitory promiscuity	-	0.7890	78.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9228	92.28%
Carcinogenicity (trinary)	Non-required	0.6387	63.87%
Eye corrosion	-	0.9013	90.13%
Eye irritation	-	0.5461	54.61%
Skin irritation	-	0.5234	52.34%
Skin corrosion	-	0.9454	94.54%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4717	47.17%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.6454	64.54%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.7333	73.33%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.5602	56.02%
Acute Oral Toxicity (c)	III	0.7331	73.31%
Estrogen receptor binding	-	0.4778	47.78%
Androgen receptor binding	-	0.5768	57.68%
Thyroid receptor binding	-	0.6951	69.51%
Glucocorticoid receptor binding	+	0.7782	77.82%
Aromatase binding	-	0.6334	63.34%
PPAR gamma	-	0.6553	65.53%
Honey bee toxicity	-	0.9133	91.33%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9890	98.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.90%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.39%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.47%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.98%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.82%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.83%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.62%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	82.56%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.74%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163184533
• LOTUS: LTS0142695
• wikiData: Q105264121