4-(6-Methyl-7-oxohept-5-en-2-yl)benzaldehyde

Details

• Internal ID: 04728753-759c-4569-836f-2dd9cc94e329
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 4-(6-methyl-7-oxohept-5-en-2-yl)benzaldehyde
• SMILES (Canonical): CC(CCC=C(C)C=O)C1=CC=C(C=C1)C=O
• SMILES (Isomeric): CC(CCC=C(C)C=O)C1=CC=C(C=C1)C=O
• InChI: InChI=1S/C15H18O2/c1-12(10-16)4-3-5-13(2)15-8-6-14(11-17)7-9-15/h4,6-11,13H,3,5H2,1-2H3
• InChI Key: GCSPSGDYCKIYDX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₂
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.130679813 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.53
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.9158	91.58%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5015	50.15%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8974	89.74%
OATP1B3 inhibitior	+	0.9139	91.39%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.6168	61.68%
P-glycoprotein inhibitior	-	0.9552	95.52%
P-glycoprotein substrate	-	0.8234	82.34%
CYP3A4 substrate	-	0.6646	66.46%
CYP2C9 substrate	-	0.5624	56.24%
CYP2D6 substrate	-	0.8124	81.24%
CYP3A4 inhibition	-	0.9279	92.79%
CYP2C9 inhibition	-	0.8517	85.17%
CYP2C19 inhibition	-	0.7953	79.53%
CYP2D6 inhibition	-	0.8802	88.02%
CYP1A2 inhibition	-	0.5923	59.23%
CYP2C8 inhibition	-	0.9861	98.61%
CYP inhibitory promiscuity	-	0.6353	63.53%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6000	60.00%
Carcinogenicity (trinary)	Non-required	0.6309	63.09%
Eye corrosion	-	0.6700	67.00%
Eye irritation	-	0.6526	65.26%
Skin irritation	+	0.8053	80.53%
Skin corrosion	-	0.7281	72.81%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6522	65.22%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	+	0.9386	93.86%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	-	0.6418	64.18%
Acute Oral Toxicity (c)	III	0.9092	90.92%
Estrogen receptor binding	-	0.4842	48.42%
Androgen receptor binding	-	0.7362	73.62%
Thyroid receptor binding	-	0.7014	70.14%
Glucocorticoid receptor binding	-	0.6328	63.28%
Aromatase binding	+	0.5238	52.38%
PPAR gamma	-	0.7226	72.26%
Honey bee toxicity	-	0.9281	92.81%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9852	98.52%

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	94.99%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.35%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.92%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	90.42%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.62%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.66%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.63%	91.11%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.42%	90.24%

Plants that contains it

• Moquiniastrum paniculatum

Cross-Links

• PubChem: 163033403
• LOTUS: LTS0152144
• wikiData: Q105006446