6,11-Dimethyl-3-prop-1-en-2-yl-9,10-dioxatricyclo[6.2.2.01,6]dodec-11-en-7-one

Details

• Internal ID: c61adcf6-9b63-4b22-879b-9dcf9001670f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 6,11-dimethyl-3-prop-1-en-2-yl-9,10-dioxatricyclo[6.2.2.01,6]dodec-11-en-7-one
• InChI: InChI=1S/C15H20O3/c1-9(2)11-5-6-14(4)13(16)12-7-10(3)15(14,8-11)18-17-12/h7,11-12H,1,5-6,8H2,2-4H3
• InChI Key: QLNFZDWXUVPNOG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.97
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9924	99.24%
Caco-2	+	0.7787	77.87%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5094	50.94%
OATP2B1 inhibitior	-	0.8529	85.29%
OATP1B1 inhibitior	+	0.9047	90.47%
OATP1B3 inhibitior	+	0.9392	93.92%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.8083	80.83%
P-glycoprotein inhibitior	-	0.9243	92.43%
P-glycoprotein substrate	-	0.7885	78.85%
CYP3A4 substrate	+	0.6194	61.94%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7762	77.62%
CYP3A4 inhibition	-	0.7174	71.74%
CYP2C9 inhibition	-	0.9038	90.38%
CYP2C19 inhibition	-	0.7949	79.49%
CYP2D6 inhibition	-	0.9409	94.09%
CYP1A2 inhibition	+	0.7301	73.01%
CYP2C8 inhibition	-	0.8272	82.72%
CYP inhibitory promiscuity	-	0.8950	89.50%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5671	56.71%
Eye corrosion	-	0.9837	98.37%
Eye irritation	-	0.7992	79.92%
Skin irritation	-	0.5679	56.79%
Skin corrosion	-	0.9240	92.40%
Ames mutagenesis	-	0.7037	70.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6961	69.61%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5945	59.45%
skin sensitisation	-	0.6639	66.39%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.5878	58.78%
Acute Oral Toxicity (c)	III	0.5129	51.29%
Estrogen receptor binding	-	0.5177	51.77%
Androgen receptor binding	+	0.5333	53.33%
Thyroid receptor binding	-	0.5832	58.32%
Glucocorticoid receptor binding	-	0.5068	50.68%
Aromatase binding	-	0.5910	59.10%
PPAR gamma	+	0.6463	64.63%
Honey bee toxicity	-	0.8738	87.38%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9787	97.87%

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	96.98%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.22%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.86%	100.00%
CHEMBL2581	P07339	Cathepsin D	87.78%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.35%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.55%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.89%	89.00%
CHEMBL1871	P10275	Androgen Receptor	84.97%	96.43%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.73%	93.04%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.49%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.47%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.42%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.32%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14781488
• LOTUS: LTS0086453
• wikiData: Q105223674