3-(4-methylpenta-1,3-dienyl)-2H-furan-5-one

Details

• Internal ID: 0e8aa83d-6b93-4774-b020-9c9d208dec8d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 3-(4-methylpenta-1,3-dienyl)-2H-furan-5-one
• SMILES (Canonical): CC(=CC=CC1=CC(=O)OC1)C
• SMILES (Isomeric): CC(=CC=CC1=CC(=O)OC1)C
• InChI: InChI=1S/C10H12O2/c1-8(2)4-3-5-9-6-10(11)12-7-9/h3-6H,7H2,1-2H3
• InChI Key: WTMZLLJMAPNMPS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₂
• Molecular Weight: 164.20 g/mol
• Exact Mass: 164.083729621 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.99
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.7852	78.52%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6178	61.78%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9395	93.95%
OATP1B3 inhibitior	+	0.9573	95.73%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7856	78.56%
P-glycoprotein inhibitior	-	0.9884	98.84%
P-glycoprotein substrate	-	0.9174	91.74%
CYP3A4 substrate	-	0.6115	61.15%
CYP2C9 substrate	-	0.6268	62.68%
CYP2D6 substrate	-	0.9105	91.05%
CYP3A4 inhibition	-	0.9787	97.87%
CYP2C9 inhibition	-	0.8853	88.53%
CYP2C19 inhibition	-	0.8608	86.08%
CYP2D6 inhibition	-	0.9294	92.94%
CYP1A2 inhibition	-	0.7148	71.48%
CYP2C8 inhibition	-	0.9836	98.36%
CYP inhibitory promiscuity	-	0.7410	74.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8144	81.44%
Carcinogenicity (trinary)	Non-required	0.5828	58.28%
Eye corrosion	+	0.8086	80.86%
Eye irritation	+	0.9584	95.84%
Skin irritation	+	0.6085	60.85%
Skin corrosion	-	0.6949	69.49%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6235	62.35%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.6552	65.52%
skin sensitisation	+	0.5662	56.62%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.7444	74.44%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.7073	70.73%
Acute Oral Toxicity (c)	III	0.7046	70.46%
Estrogen receptor binding	-	0.8486	84.86%
Androgen receptor binding	-	0.6794	67.94%
Thyroid receptor binding	-	0.9080	90.80%
Glucocorticoid receptor binding	-	0.7195	71.95%
Aromatase binding	-	0.6187	61.87%
PPAR gamma	-	0.8070	80.70%
Honey bee toxicity	-	0.8992	89.92%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.8126	81.26%

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	93.76%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.75%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.52%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.92%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.77%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.41%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.47%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	81.26%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.20%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.94%	96.00%

Plants that contains it

• Packera clevelandii

Cross-Links

• PubChem: 85344447
• LOTUS: LTS0254588
• wikiData: Q105312659