5-[(2R)-2-(4-methylphenyl)propyl]furan-3-carbaldehyde

Details

• Internal ID: afd8f848-ccca-43a4-908a-776d5c568483
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 5-[(2R)-2-(4-methylphenyl)propyl]furan-3-carbaldehyde
• InChI: InChI=1S/C15H16O2/c1-11-3-5-14(6-4-11)12(2)7-15-8-13(9-16)10-17-15/h3-6,8-10,12H,7H2,1-2H3/t12-/m1/s1
• InChI Key: GLXQKYBTMUEFDJ-GFCCVEGCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₂
• Molecular Weight: 228.29 g/mol
• Exact Mass: 228.115029749 g/mol
• Topological Polar Surface Area (TPSA): 30.20 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.75
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9951	99.51%
Caco-2	+	0.7478	74.78%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.8143	81.43%
Subcellular localzation	Mitochondria	0.5572	55.72%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8503	85.03%
OATP1B3 inhibitior	+	0.9613	96.13%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.4810	48.10%
P-glycoprotein inhibitior	-	0.8838	88.38%
P-glycoprotein substrate	-	0.9097	90.97%
CYP3A4 substrate	-	0.6555	65.55%
CYP2C9 substrate	-	0.6129	61.29%
CYP2D6 substrate	-	0.7790	77.90%
CYP3A4 inhibition	-	0.8401	84.01%
CYP2C9 inhibition	-	0.8546	85.46%
CYP2C19 inhibition	+	0.5897	58.97%
CYP2D6 inhibition	-	0.8962	89.62%
CYP1A2 inhibition	+	0.6123	61.23%
CYP2C8 inhibition	-	0.9343	93.43%
CYP inhibitory promiscuity	-	0.5546	55.46%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7119	71.19%
Carcinogenicity (trinary)	Non-required	0.4694	46.94%
Eye corrosion	-	0.6436	64.36%
Eye irritation	-	0.6989	69.89%
Skin irritation	+	0.6237	62.37%
Skin corrosion	-	0.9435	94.35%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4613	46.13%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	+	0.6950	69.50%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.4687	46.87%
Acute Oral Toxicity (c)	III	0.7016	70.16%
Estrogen receptor binding	-	0.6442	64.42%
Androgen receptor binding	-	0.5451	54.51%
Thyroid receptor binding	-	0.6970	69.70%
Glucocorticoid receptor binding	-	0.6183	61.83%
Aromatase binding	+	0.5970	59.70%
PPAR gamma	-	0.6908	69.08%
Honey bee toxicity	-	0.8729	87.29%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.6464	64.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.11%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	95.61%	94.73%
CHEMBL2581	P07339	Cathepsin D	93.52%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.61%	96.00%
CHEMBL4072	P07858	Cathepsin B	90.40%	93.67%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.95%	94.45%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	86.88%	93.65%
CHEMBL3492	P49721	Proteasome Macropain subunit	85.88%	90.24%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.01%	90.71%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.22%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.97%	91.11%
CHEMBL4581	P52732	Kinesin-like protein 1	82.91%	93.18%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.29%	86.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.76%	94.80%
CHEMBL4208	P20618	Proteasome component C5	80.20%	90.00%

Plants that contains it

• Leiocarpa leptolepis

Cross-Links

• PubChem: 163002741
• LOTUS: LTS0001571
• wikiData: Q105011413