2,6,6,10-Tetramethyl-11-oxatricyclo[8.6.0.02,7]hexadecan-14-one

Details

• Internal ID: 1802e9d1-5e6c-4795-b37c-a9d3cf54e7cb
• Taxonomy: Organoheterocyclic compounds > Oxocins
• IUPAC Name: 2,6,6,10-tetramethyl-11-oxatricyclo[8.6.0.02,7]hexadecan-14-one
• InChI: InChI=1S/C19H32O2/c1-17(2)10-5-11-18(3)15(17)8-12-19(4)16(18)7-6-14(20)9-13-21-19/h15-16H,5-13H2,1-4H3
• InChI Key: YEHFGGBRCFRTRK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₂O₂
• Molecular Weight: 292.50 g/mol
• Exact Mass: 292.240230259 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 4.76
• H-Bond Acceptor: 2
• 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	+	0.9972	99.72%
Caco-2	+	0.8328	83.28%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5866	58.66%
OATP2B1 inhibitior	-	0.8554	85.54%
OATP1B1 inhibitior	+	0.9338	93.38%
OATP1B3 inhibitior	+	0.9704	97.04%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.6862	68.62%
P-glycoprotein inhibitior	-	0.7037	70.37%
P-glycoprotein substrate	-	0.9277	92.77%
CYP3A4 substrate	+	0.5741	57.41%
CYP2C9 substrate	-	0.7707	77.07%
CYP2D6 substrate	-	0.7703	77.03%
CYP3A4 inhibition	-	0.9515	95.15%
CYP2C9 inhibition	-	0.6635	66.35%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.9558	95.58%
CYP1A2 inhibition	-	0.6803	68.03%
CYP2C8 inhibition	-	0.8525	85.25%
CYP inhibitory promiscuity	-	0.9583	95.83%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5771	57.71%
Eye corrosion	-	0.9261	92.61%
Eye irritation	-	0.5196	51.96%
Skin irritation	-	0.7842	78.42%
Skin corrosion	-	0.9653	96.53%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5090	50.90%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.6209	62.09%
skin sensitisation	-	0.6077	60.77%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	+	0.6336	63.36%
Acute Oral Toxicity (c)	III	0.7766	77.66%
Estrogen receptor binding	+	0.7716	77.16%
Androgen receptor binding	-	0.5823	58.23%
Thyroid receptor binding	+	0.6495	64.95%
Glucocorticoid receptor binding	+	0.7705	77.05%
Aromatase binding	-	0.5292	52.92%
PPAR gamma	-	0.5150	51.50%
Honey bee toxicity	-	0.8777	87.77%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.8633	86.33%

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	94.99%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.85%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.14%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.76%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.66%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	88.35%	93.04%
CHEMBL2581	P07339	Cathepsin D	87.83%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.14%	97.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.98%	96.38%
CHEMBL1937	Q92769	Histone deacetylase 2	83.30%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.98%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.49%	89.00%
CHEMBL1871	P10275	Androgen Receptor	82.21%	96.43%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.14%	82.69%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.09%	93.99%

Plants that contains it

• Eragrostis viscosa

Cross-Links

• PubChem: 75154017
• LOTUS: LTS0182951
• wikiData: Q105347230