2-Methoxy-3,5-dimethyl-6-[1,3,5-trimethyl-6-(4-oxopent-2-en-2-yl)cyclohexa-2,4-dien-1-yl]pyran-4-one

Details

• Internal ID: d36b1555-2334-492e-93d1-fb7f5ce83d56
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-methoxy-3,5-dimethyl-6-[1,3,5-trimethyl-6-(4-oxopent-2-en-2-yl)cyclohexa-2,4-dien-1-yl]pyran-4-one
• InChI: InChI=1S/C22H28O4/c1-12-9-13(2)18(14(3)10-15(4)23)22(7,11-12)20-16(5)19(24)17(6)21(25-8)26-20/h9-11,18H,1-8H3
• InChI Key: WEKWGDBSVFUFDI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₈O₄
• Molecular Weight: 356.50 g/mol
• Exact Mass: 356.19875937 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 4.58
• H-Bond Acceptor: 4
• 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	+	0.9878	98.78%
Caco-2	+	0.6612	66.12%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8402	84.02%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8621	86.21%
OATP1B3 inhibitior	+	0.9554	95.54%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8079	80.79%
P-glycoprotein inhibitior	+	0.6161	61.61%
P-glycoprotein substrate	-	0.6198	61.98%
CYP3A4 substrate	+	0.6234	62.34%
CYP2C9 substrate	-	0.8003	80.03%
CYP2D6 substrate	-	0.8625	86.25%
CYP3A4 inhibition	-	0.6313	63.13%
CYP2C9 inhibition	-	0.7265	72.65%
CYP2C19 inhibition	+	0.8446	84.46%
CYP2D6 inhibition	-	0.9643	96.43%
CYP1A2 inhibition	-	0.5734	57.34%
CYP2C8 inhibition	+	0.4888	48.88%
CYP inhibitory promiscuity	+	0.8411	84.11%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8458	84.58%
Carcinogenicity (trinary)	Danger	0.4478	44.78%
Eye corrosion	-	0.9757	97.57%
Eye irritation	-	0.8136	81.36%
Skin irritation	-	0.7667	76.67%
Skin corrosion	-	0.9719	97.19%
Ames mutagenesis	+	0.5230	52.30%
Human Ether-a-go-go-Related Gene inhibition	-	0.3814	38.14%
Micronuclear	+	0.6059	60.59%
Hepatotoxicity	+	0.5677	56.77%
skin sensitisation	-	0.8550	85.50%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.5064	50.64%
Acute Oral Toxicity (c)	III	0.5630	56.30%
Estrogen receptor binding	+	0.8429	84.29%
Androgen receptor binding	+	0.5784	57.84%
Thyroid receptor binding	+	0.5688	56.88%
Glucocorticoid receptor binding	+	0.6913	69.13%
Aromatase binding	+	0.6107	61.07%
PPAR gamma	+	0.7396	73.96%
Honey bee toxicity	-	0.7500	75.00%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9848	98.48%

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	95.58%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.62%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.60%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.89%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.04%	89.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.61%	97.28%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.32%	85.30%
CHEMBL340	P08684	Cytochrome P450 3A4	81.77%	91.19%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.75%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.54%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73836961
• LOTUS: LTS0046387
• wikiData: Q105303122