4-Heptanoylbenzaldehyde

Details

• Internal ID: 5a694f45-b2fd-473c-9bbe-bb770313eba7
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 4-heptanoylbenzaldehyde
• InChI: InChI=1S/C14H18O2/c1-2-3-4-5-6-14(16)13-9-7-12(11-15)8-10-13/h7-11H,2-6H2,1H3
• InChI Key: ULKFYVIXRAZDMB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₂
• Molecular Weight: 218.29 g/mol
• Exact Mass: 218.130679813 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.65
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 7

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	+	0.9456	94.56%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5487	54.87%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8308	83.08%
OATP1B3 inhibitior	+	0.9485	94.85%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7842	78.42%
P-glycoprotein inhibitior	-	0.9632	96.32%
P-glycoprotein substrate	-	0.7976	79.76%
CYP3A4 substrate	-	0.7039	70.39%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.7500	75.00%
CYP3A4 inhibition	-	0.9142	91.42%
CYP2C9 inhibition	-	0.8505	85.05%
CYP2C19 inhibition	-	0.8452	84.52%
CYP2D6 inhibition	-	0.9062	90.62%
CYP1A2 inhibition	+	0.6823	68.23%
CYP2C8 inhibition	-	0.6439	64.39%
CYP inhibitory promiscuity	-	0.7984	79.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.6990	69.90%
Eye corrosion	+	0.7337	73.37%
Eye irritation	+	0.9768	97.68%
Skin irritation	+	0.6960	69.60%
Skin corrosion	-	0.8589	85.89%
Ames mutagenesis	-	0.9600	96.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4825	48.25%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.6070	60.70%
skin sensitisation	-	0.7828	78.28%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.6795	67.95%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	-	0.5773	57.73%
Acute Oral Toxicity (c)	III	0.7885	78.85%
Estrogen receptor binding	-	0.7159	71.59%
Androgen receptor binding	-	0.6307	63.07%
Thyroid receptor binding	-	0.6324	63.24%
Glucocorticoid receptor binding	-	0.7912	79.12%
Aromatase binding	-	0.5969	59.69%
PPAR gamma	+	0.6416	64.16%
Honey bee toxicity	-	0.9934	99.34%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	+	0.7868	78.68%
Fish aquatic toxicity	+	0.9726	97.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	95.63%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.44%	92.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.26%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.25%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.14%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.95%	86.33%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	85.93%	85.94%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.81%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.22%	96.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.96%	90.24%
CHEMBL240	Q12809	HERG	83.28%	89.76%
CHEMBL3401	O75469	Pregnane X receptor	82.42%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	80.37%	91.49%

Plants that contains it

• Centaurea amanicola

Cross-Links

• PubChem: 85800353
• LOTUS: LTS0180635
• wikiData: Q105275182