2-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal

Details

• Internal ID: 7c1ed07e-6ca3-4625-af8a-7fd83acfaea4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 2-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal
• InChI: InChI=1S/C19H26O3/c1-12(11-20)9-15(16-10-14(3)18(21)22-16)17-13(2)7-6-8-19(17,4)5/h9-11,15-16H,6-8H2,1-5H3
• InChI Key: VIJGCIHLYOSADX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₃
• Molecular Weight: 302.40 g/mol
• Exact Mass: 302.18819469 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 4.15
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9932	99.32%
Caco-2	+	0.7737	77.37%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7388	73.88%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8161	81.61%
OATP1B3 inhibitior	+	0.9148	91.48%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	+	0.8017	80.17%
P-glycoprotein inhibitior	-	0.7998	79.98%
P-glycoprotein substrate	-	0.8473	84.73%
CYP3A4 substrate	+	0.6008	60.08%
CYP2C9 substrate	-	0.6108	61.08%
CYP2D6 substrate	-	0.8897	88.97%
CYP3A4 inhibition	-	0.8997	89.97%
CYP2C9 inhibition	-	0.8629	86.29%
CYP2C19 inhibition	-	0.7834	78.34%
CYP2D6 inhibition	-	0.9278	92.78%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.8467	84.67%
CYP inhibitory promiscuity	-	0.7770	77.70%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8928	89.28%
Carcinogenicity (trinary)	Non-required	0.5682	56.82%
Eye corrosion	-	0.9739	97.39%
Eye irritation	-	0.9411	94.11%
Skin irritation	+	0.6469	64.69%
Skin corrosion	-	0.8580	85.80%
Ames mutagenesis	-	0.5937	59.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4886	48.86%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5248	52.48%
skin sensitisation	+	0.6381	63.81%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.5843	58.43%
Acute Oral Toxicity (c)	III	0.6943	69.43%
Estrogen receptor binding	-	0.5750	57.50%
Androgen receptor binding	-	0.6671	66.71%
Thyroid receptor binding	-	0.5999	59.99%
Glucocorticoid receptor binding	-	0.4649	46.49%
Aromatase binding	-	0.7280	72.80%
PPAR gamma	+	0.7030	70.30%
Honey bee toxicity	-	0.8119	81.19%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9910	99.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.93%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.49%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.69%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.42%	99.23%
CHEMBL2581	P07339	Cathepsin D	88.16%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.78%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.57%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.47%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.19%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.72%	94.45%
CHEMBL3310	Q96DB2	Histone deacetylase 11	83.69%	88.56%
CHEMBL3401	O75469	Pregnane X receptor	82.06%	94.73%
CHEMBL1937	Q92769	Histone deacetylase 2	81.83%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.10%	95.89%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.09%	90.08%

Plants that contains it

• Pellia epiphylla

Cross-Links

• PubChem: 163049961
• LOTUS: LTS0120112
• wikiData: Q105286854