3-Methoxy-4-propan-2-ylbenzaldehyde

Details

• Internal ID: f4d73266-018d-4959-8e21-cb1c3b5f3cf9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: 3-methoxy-4-propan-2-ylbenzaldehyde
• InChI: InChI=1S/C11H14O2/c1-8(2)10-5-4-9(7-12)6-11(10)13-3/h4-8H,1-3H3
• InChI Key: DCOQKZXEWDJHEJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₂
• Molecular Weight: 178.23 g/mol
• Exact Mass: 178.099379685 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.63
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8702	87.02%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.9288	92.88%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9230	92.30%
OATP1B3 inhibitior	+	0.9794	97.94%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9526	95.26%
P-glycoprotein inhibitior	-	0.9663	96.63%
P-glycoprotein substrate	-	0.9292	92.92%
CYP3A4 substrate	-	0.6354	63.54%
CYP2C9 substrate	-	0.7818	78.18%
CYP2D6 substrate	-	0.7238	72.38%
CYP3A4 inhibition	-	0.9335	93.35%
CYP2C9 inhibition	-	0.9374	93.74%
CYP2C19 inhibition	-	0.6030	60.30%
CYP2D6 inhibition	-	0.9466	94.66%
CYP1A2 inhibition	+	0.8826	88.26%
CYP2C8 inhibition	-	0.8833	88.33%
CYP inhibitory promiscuity	-	0.6478	64.78%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7155	71.55%
Carcinogenicity (trinary)	Non-required	0.5877	58.77%
Eye corrosion	+	0.8975	89.75%
Eye irritation	+	0.9730	97.30%
Skin irritation	-	0.5121	51.21%
Skin corrosion	-	0.9364	93.64%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4361	43.61%
Micronuclear	-	0.8426	84.26%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	-	0.5568	55.68%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	+	0.5620	56.20%
Acute Oral Toxicity (c)	III	0.8895	88.95%
Estrogen receptor binding	-	0.8782	87.82%
Androgen receptor binding	-	0.8669	86.69%
Thyroid receptor binding	-	0.8723	87.23%
Glucocorticoid receptor binding	-	0.9461	94.61%
Aromatase binding	-	0.7879	78.79%
PPAR gamma	-	0.9336	93.36%
Honey bee toxicity	-	0.7991	79.91%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.8973	89.73%

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	96.22%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.68%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.25%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.43%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.54%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.09%	89.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.53%	91.11%
CHEMBL2581	P07339	Cathepsin D	85.24%	98.95%
CHEMBL2535	P11166	Glucose transporter	83.20%	98.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.20%	90.71%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.70%	90.24%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	80.53%	98.11%

Plants that contains it

• Olearia axillaris

Cross-Links

• PubChem: 13982977
• LOTUS: LTS0265249
• wikiData: Q104975753