2-Methoxy-3,5-dimethyl-6-(1,3,6-trimethyl-4-pent-2-en-2-yl-6-bicyclo[3.1.0]hex-2-enyl)pyran-4-one

Details

• Internal ID: 20ee6612-0340-4379-bec5-189e14362ba3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 2-methoxy-3,5-dimethyl-6-(1,3,6-trimethyl-4-pent-2-en-2-yl-6-bicyclo[3.1.0]hex-2-enyl)pyran-4-one
• InChI: InChI=1S/C22H30O3/c1-9-10-12(2)16-13(3)11-21(6)18(16)22(21,7)19-14(4)17(23)15(5)20(24-8)25-19/h10-11,16,18H,9H2,1-8H3
• InChI Key: MKULNXUVQXEUEY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀O₃
• Molecular Weight: 342.50 g/mol
• Exact Mass: 342.21949481 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 5.09
• 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	+	0.9974	99.74%
Caco-2	+	0.7869	78.69%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7253	72.53%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8784	87.84%
OATP1B3 inhibitior	+	0.9363	93.63%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8003	80.03%
P-glycoprotein inhibitior	+	0.6155	61.55%
P-glycoprotein substrate	-	0.6662	66.62%
CYP3A4 substrate	+	0.6016	60.16%
CYP2C9 substrate	-	0.6373	63.73%
CYP2D6 substrate	-	0.7702	77.02%
CYP3A4 inhibition	-	0.8382	83.82%
CYP2C9 inhibition	+	0.5504	55.04%
CYP2C19 inhibition	+	0.9070	90.70%
CYP2D6 inhibition	-	0.9348	93.48%
CYP1A2 inhibition	+	0.6058	60.58%
CYP2C8 inhibition	-	0.5621	56.21%
CYP inhibitory promiscuity	+	0.9383	93.83%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9113	91.13%
Carcinogenicity (trinary)	Non-required	0.5455	54.55%
Eye corrosion	-	0.9812	98.12%
Eye irritation	-	0.8205	82.05%
Skin irritation	-	0.7235	72.35%
Skin corrosion	-	0.9616	96.16%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8511	85.11%
Micronuclear	-	0.5641	56.41%
Hepatotoxicity	-	0.5019	50.19%
skin sensitisation	-	0.7302	73.02%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6302	63.02%
Acute Oral Toxicity (c)	III	0.5587	55.87%
Estrogen receptor binding	+	0.8184	81.84%
Androgen receptor binding	+	0.6197	61.97%
Thyroid receptor binding	+	0.7401	74.01%
Glucocorticoid receptor binding	-	0.4645	46.45%
Aromatase binding	+	0.6935	69.35%
PPAR gamma	+	0.8154	81.54%
Honey bee toxicity	-	0.7545	75.45%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9901	99.01%

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	94.63%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.68%	94.45%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	93.30%	85.30%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.05%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.62%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.32%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.51%	94.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.49%	97.28%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.47%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.68%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.52%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.24%	92.62%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.23%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73095458
• LOTUS: LTS0112803
• wikiData: Q105166233