4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]benzaldehyde

Details

• Internal ID: 086948e2-7e99-4828-a9d5-6ce2a48f5f5a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]benzaldehyde
• SMILES (Canonical): CC(CC(=O)C=C(C)C)C1=CC=C(C=C1)C=O
• SMILES (Isomeric): C[C@@H](CC(=O)C=C(C)C)C1=CC=C(C=C1)C=O
• InChI: InChI=1S/C15H18O2/c1-11(2)8-15(17)9-12(3)14-6-4-13(10-16)5-7-14/h4-8,10,12H,9H2,1-3H3/t12-/m0/s1
• InChI Key: JTOZFRBWEGDOGE-LBPRGKRZSA-N
• Popularity: 1 reference 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: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.8961	89.61%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6980	69.80%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8918	89.18%
OATP1B3 inhibitior	+	0.9406	94.06%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.6797	67.97%
P-glycoprotein inhibitior	-	0.9476	94.76%
P-glycoprotein substrate	-	0.8471	84.71%
CYP3A4 substrate	-	0.7043	70.43%
CYP2C9 substrate	-	0.7707	77.07%
CYP2D6 substrate	-	0.8425	84.25%
CYP3A4 inhibition	-	0.7171	71.71%
CYP2C9 inhibition	-	0.6312	63.12%
CYP2C19 inhibition	-	0.6657	66.57%
CYP2D6 inhibition	-	0.8844	88.44%
CYP1A2 inhibition	-	0.6669	66.69%
CYP2C8 inhibition	-	0.9737	97.37%
CYP inhibitory promiscuity	+	0.5456	54.56%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5409	54.09%
Carcinogenicity (trinary)	Non-required	0.5616	56.16%
Eye corrosion	-	0.7848	78.48%
Eye irritation	-	0.5496	54.96%
Skin irritation	+	0.6058	60.58%
Skin corrosion	-	0.9451	94.51%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3644	36.44%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	+	0.9710	97.10%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	-	0.5567	55.67%
Acute Oral Toxicity (c)	III	0.7248	72.48%
Estrogen receptor binding	-	0.6897	68.97%
Androgen receptor binding	-	0.5314	53.14%
Thyroid receptor binding	-	0.7678	76.78%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.5209	52.09%
PPAR gamma	-	0.7105	71.05%
Honey bee toxicity	-	0.9396	93.96%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	+	0.9409	94.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.86%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.83%	94.45%
CHEMBL2581	P07339	Cathepsin D	94.65%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.87%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	91.48%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.84%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.93%	96.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	85.36%	83.10%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.57%	89.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.43%	100.00%
CHEMBL4208	P20618	Proteasome component C5	81.07%	90.00%

Plants that contains it

• Curcuma longa

Cross-Links

• PubChem: 16743816
• LOTUS: LTS0019562
• wikiData: Q105134906