3-(4-Isopropylphenyl)-2-methylpropanal

Details

• Internal ID: 3dd84b47-22e2-4b2d-8f96-469d0f6ae18a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: 2-methyl-3-(4-propan-2-ylphenyl)propanal
• SMILES (Canonical): CC(C)C1=CC=C(C=C1)CC(C)C=O
• SMILES (Isomeric): CC(C)C1=CC=C(C=C1)CC(C)C=O
• InChI: InChI=1S/C13H18O/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14/h4-7,9-11H,8H2,1-3H3
• InChI Key: ZFNVDHOSLNRHNN-UHFFFAOYSA-N
• Popularity: 46 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O
• Molecular Weight: 190.28 g/mol
• Exact Mass: 190.135765193 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.19
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• Cyclamen aldehyde
• 3-(4-Isopropylphenyl)-2-methylpropanal
• 3-(4-Isopropylphenyl)isobutyraldehyde
• Cyclamal
• Cymal
• Aldehyde B
• 3-p-Cumenyl-2-methylpropionaldehyde
• Cyclaviol
• 2-Methyl-3-(p-isopropylphenyl)propionaldehyde
• FEMA No. 2743
• 2-methyl-3-(4-propan-2-ylphenyl)propanal
• Isopropylmethylhydrocinnamaldehyde
• xi-3-(4-Isopropylphenyl)-2-methylpropanal
• 3-(p-Isopropylphenyl)-2-methylpropionaldehyde
• EINECS 203-161-7
• Hydrocinnamaldehyde, isopropylmethyl-
• BRN 2047689
• UNII-4U37UX0E1E
• alpha-Methyl-p-isopropylhydrocinnamaldehyde
• p-Isopropyl-alpha-methylhydrocinnamaldehyde
• AI3-03941
• alpha-Methyl-p-isopropylphenylpropylaldehyde
• p-Isopropyl-alpha-methyl-hydrocinnamaldehyde
• 4U37UX0E1E
• DTXSID2044769
• 4-Isopropyl-alpha-methylhydrocinnamic aldehyde
• alpha-Methyl-4-(1-methylethyl)benzenepropanal
• p-Isopropyl-alpha-methylhydrocinnamic aldehyde
• 3-(4-Isopropylphenyl)-2-methylpropionaldehyde
• .alpha.-Methyl-p-isopropylhydrocinnamic aldehyde
• Benzenepropanal, alpha-methyl-4-(1-methylethyl)-
• Benzenepropanal, .alpha.-methyl-4-(1-methylethyl)-
• HYDROCINNAMALDEHYDE, p-ISOPROPYL-alpha-METHYL-
• 2-methyl-3-(p-isopropylphenyl) propionaldehyde
• 2-Methyl-3-[4-(Propan-2-Yl)Phenyl]Propanal
• EC 203-161-7
• 4-07-00-00788 (Beilstein Handbook Reference)
• 4-Isopropyl-alpha-methylhydrocinnamaldehyde
• 2-METHYL-3-(4-(PROPAN-2-YL)PHENYL)PROPANAL
• CYCLAMENALDEHYDE
• Benzenepropanal, ?-methyl-4-(1-methylethyl)-
• SCHEMBL1148
• CYCLAMEN ALDEHYDE [FCC]
• CHEMBL3183483
• CYCLAMEN ALDEHYDE [INCI]
• DTXCID0024769
• CHEBI:188336
• AMY11259
• Tox21_301084
• MFCD00024160
• 3-(p-Isopropylphenyl)isobutyraldehyde
• AKOS009157690
• LS-2936
• NCGC00248282-01
• NCGC00254985-01
• 2-methyl-3-(4-isopropylphenyl)-propanal
• 3- p- cumenyl- 2- methylpropionaldehyde
• CAS-103-95-7
• 3-(4-Isopropylphenyl)-2-methylpropanal #
• .alpha.-Methyl-p-isopropylhydrocinnamaldehyde
• CS-0119970
• FT-0613680
• I0377
• p-Isopropyl-.alpha.-methylhydrocinnamaldehyde
• 2-methyl-3-(4-isopropylphenyl)-propionaldehyde
• 3 - p - cumenyl - 2 - methylpropionaldehyde
• p-Isopropyl-.alpha.-methylphenylpropyl aldehyde
• 3-(4-isopropyl-phenyl)-2-methyl-propionaldehyde
• Hydrocinnamaldehyde, p-isopropyl-.alpha.-methyl-
• p-Isopropyl-.alpha.-methylhydrocinnamic aldehyde
• .beta.-Methyl-p-iso-propyl phenyl propionaldehyde
• W-109384
• P-ISOPROPYL-.ALPHA.-METHYL-HYDROCINNAMALDEHYDE
• Q19903910
• 2-METHYL-3-(P- ISOPROPYLPHENYL)-PROPIONALDE-HYDE
• 2-Methyl-3-(p-isopropylphenyl)propionaldehyde(Cyclamal)
• .ALPHA.-METHYL-P- ISOPROPYLHYDRO- CINNAMAL-DEHYDE
• 2-METHYL-3-(P-ISOPROPYLPHENYL)PROPIONALDEHYDE [FHFI]
• P-ISOPROPYL-.ALPHA.-METHYL-HYDROCINNAMALDEHYDE, (+/-)-
• 2-Methyl-3-(p-isopropylphenyl)propionaldehyde, >=95%, FCC, FG
• BENZENEPROPANAL, .ALPHA.-METHYL-4-(1-METHYLETHYL)-, (+/-)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.9103	91.03%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.5887	58.87%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9203	92.03%
OATP1B3 inhibitior	+	0.9548	95.48%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8214	82.14%
P-glycoprotein inhibitior	-	0.9677	96.77%
P-glycoprotein substrate	-	0.9171	91.71%
CYP3A4 substrate	-	0.7178	71.78%
CYP2C9 substrate	-	0.5824	58.24%
CYP2D6 substrate	-	0.7235	72.35%
CYP3A4 inhibition	-	0.9584	95.84%
CYP2C9 inhibition	-	0.9443	94.43%
CYP2C19 inhibition	-	0.9602	96.02%
CYP2D6 inhibition	-	0.9127	91.27%
CYP1A2 inhibition	-	0.6593	65.93%
CYP2C8 inhibition	-	0.9761	97.61%
CYP inhibitory promiscuity	-	0.8276	82.76%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5264	52.64%
Carcinogenicity (trinary)	Non-required	0.6308	63.08%
Eye corrosion	+	0.9369	93.69%
Eye irritation	+	0.7592	75.92%
Skin irritation	+	0.8541	85.41%
Skin corrosion	-	0.8196	81.96%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6637	66.37%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5755	57.55%
skin sensitisation	+	0.9687	96.87%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.7596	75.96%
Acute Oral Toxicity (c)	III	0.9184	91.84%
Estrogen receptor binding	-	0.9321	93.21%
Androgen receptor binding	-	0.5175	51.75%
Thyroid receptor binding	-	0.7342	73.42%
Glucocorticoid receptor binding	-	0.8153	81.53%
Aromatase binding	-	0.7009	70.09%
PPAR gamma	-	0.8269	82.69%
Honey bee toxicity	-	0.8492	84.92%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6273	62.73%
Fish aquatic toxicity	+	0.9349	93.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3492	P49721	Proteasome Macropain subunit	97.61%	90.24%
CHEMBL2581	P07339	Cathepsin D	97.32%	98.95%
CHEMBL4072	P07858	Cathepsin B	94.20%	93.67%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.19%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.90%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.33%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	88.26%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	86.69%	90.17%
CHEMBL4208	P20618	Proteasome component C5	86.64%	90.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.23%	89.34%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.44%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.04%	95.50%
CHEMBL1944	P08473	Neprilysin	80.84%	92.63%

Plants that contains it

• Foeniculum vulgare

Cross-Links

• PubChem: 517827
• NPASS: NPC157055