2,6,6,11-Tetramethyl-7-oxapentacyclo[13.3.1.01,15.02,12.05,11]nonadec-9-ene-3,8-dione

Details

• Internal ID: 565a9c22-956b-4c4c-b853-f7ab16767707
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Alpha,beta-unsaturated carboxylic esters > Enoate esters
• IUPAC Name: 2,6,6,11-tetramethyl-7-oxapentacyclo[13.3.1.01,15.02,12.05,11]nonadec-9-ene-3,8-dione
• InChI: InChI=1S/C22H30O3/c1-18(2)15-12-16(23)20(4)14(19(15,3)10-7-17(24)25-18)6-11-21-8-5-9-22(20,21)13-21/h7,10,14-15H,5-6,8-9,11-13H2,1-4H3
• InChI Key: UQTDTFGCPOVWBK-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): 43.40 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 4.45
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9936	99.36%
Caco-2	+	0.6430	64.30%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6940	69.40%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8567	85.67%
OATP1B3 inhibitior	+	0.9702	97.02%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.6271	62.71%
P-glycoprotein inhibitior	-	0.6474	64.74%
P-glycoprotein substrate	-	0.7988	79.88%
CYP3A4 substrate	+	0.6200	62.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8899	88.99%
CYP3A4 inhibition	-	0.8726	87.26%
CYP2C9 inhibition	-	0.8690	86.90%
CYP2C19 inhibition	-	0.6831	68.31%
CYP2D6 inhibition	-	0.9602	96.02%
CYP1A2 inhibition	-	0.8273	82.73%
CYP2C8 inhibition	-	0.6798	67.98%
CYP inhibitory promiscuity	-	0.9288	92.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6544	65.44%
Eye corrosion	-	0.9828	98.28%
Eye irritation	-	0.9247	92.47%
Skin irritation	-	0.5472	54.72%
Skin corrosion	-	0.8868	88.68%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4033	40.33%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.5680	56.80%
skin sensitisation	-	0.5665	56.65%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.5303	53.03%
Acute Oral Toxicity (c)	III	0.5710	57.10%
Estrogen receptor binding	+	0.8151	81.51%
Androgen receptor binding	+	0.7293	72.93%
Thyroid receptor binding	+	0.6822	68.22%
Glucocorticoid receptor binding	+	0.7159	71.59%
Aromatase binding	+	0.8086	80.86%
PPAR gamma	+	0.5402	54.02%
Honey bee toxicity	-	0.9277	92.77%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9896	98.96%

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	95.84%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	90.03%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.05%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.39%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.65%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.96%	97.09%
CHEMBL2581	P07339	Cathepsin D	85.84%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.74%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.36%	97.25%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.02%	94.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.69%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.28%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.43%	90.71%

Plants that contains it

• Simarouba amara

Cross-Links

• PubChem: 73238340
• LOTUS: LTS0067770
• wikiData: Q105007383