(9E)-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.03,7]heptadeca-3(7),4,9,15-tetraen-14-one

Details

• Internal ID: cf6232c7-0171-4939-b931-cd30e3e35c0e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (9E)-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.03,7]heptadeca-3(7),4,9,15-tetraen-14-one
• InChI: InChI=1S/C20H26O2/c1-13-6-5-9-20(4)17(14(2)7-8-19(20)21)11-16-15(3)12-22-18(16)10-13/h6-8,12,14,17H,5,9-11H2,1-4H3/b13-6+
• InChI Key: JWWIAUVNKFJYQZ-AWNIVKPZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₂
• Molecular Weight: 298.40 g/mol
• Exact Mass: 298.193280068 g/mol
• Topological Polar Surface Area (TPSA): 30.20 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.81
• 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	+	1.0000	100.00%
Caco-2	+	0.8426	84.26%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5300	53.00%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9181	91.81%
OATP1B3 inhibitior	+	0.9637	96.37%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.8904	89.04%
P-glycoprotein inhibitior	-	0.6291	62.91%
P-glycoprotein substrate	-	0.7864	78.64%
CYP3A4 substrate	+	0.6102	61.02%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8655	86.55%
CYP3A4 inhibition	-	0.6784	67.84%
CYP2C9 inhibition	-	0.8759	87.59%
CYP2C19 inhibition	+	0.5989	59.89%
CYP2D6 inhibition	-	0.9240	92.40%
CYP1A2 inhibition	+	0.7802	78.02%
CYP2C8 inhibition	-	0.6158	61.58%
CYP inhibitory promiscuity	-	0.6018	60.18%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5008	50.08%
Eye corrosion	-	0.9840	98.40%
Eye irritation	-	0.9849	98.49%
Skin irritation	+	0.4945	49.45%
Skin corrosion	-	0.9595	95.95%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7737	77.37%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5678	56.78%
skin sensitisation	+	0.5619	56.19%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.6691	66.91%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.6317	63.17%
Acute Oral Toxicity (c)	III	0.5659	56.59%
Estrogen receptor binding	+	0.5289	52.89%
Androgen receptor binding	-	0.4909	49.09%
Thyroid receptor binding	+	0.5441	54.41%
Glucocorticoid receptor binding	+	0.7145	71.45%
Aromatase binding	-	0.5309	53.09%
PPAR gamma	+	0.7137	71.37%
Honey bee toxicity	-	0.8101	81.01%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9861	98.61%

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	95.36%	91.11%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	93.33%	86.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.15%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.99%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.92%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.60%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.61%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.53%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.01%	89.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	84.15%	85.30%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	83.84%	88.84%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.16%	99.23%
CHEMBL2996	Q05655	Protein kinase C delta	82.04%	97.79%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.27%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23425965
• LOTUS: LTS0021023
• wikiData: Q105136415