5,9-Dimethyl-2-propan-2-yl-1-oxacycloundeca-4,8-diene-3,10-dione

Details

• Internal ID: 6be6e9da-4924-40d8-b0c5-cf7349bb56f8
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: 5,9-dimethyl-2-propan-2-yl-1-oxacycloundeca-4,8-diene-3,10-dione
• SMILES (Canonical): CC1=CC(=O)C(OCC(=O)C(=CCC1)C)C(C)C
• SMILES (Isomeric): CC1=CC(=O)C(OCC(=O)C(=CCC1)C)C(C)C
• InChI: InChI=1S/C15H22O3/c1-10(2)15-13(16)8-11(3)6-5-7-12(4)14(17)9-18-15/h7-8,10,15H,5-6,9H2,1-4H3
• InChI Key: YNCSESXCYGVXOG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.85
• 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	+	0.9946	99.46%
Caco-2	+	0.9488	94.88%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7684	76.84%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9436	94.36%
OATP1B3 inhibitior	+	0.9582	95.82%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.5699	56.99%
P-glycoprotein inhibitior	-	0.9087	90.87%
P-glycoprotein substrate	-	0.8611	86.11%
CYP3A4 substrate	-	0.5199	51.99%
CYP2C9 substrate	-	0.5914	59.14%
CYP2D6 substrate	-	0.8703	87.03%
CYP3A4 inhibition	-	0.9104	91.04%
CYP2C9 inhibition	-	0.8110	81.10%
CYP2C19 inhibition	-	0.7724	77.24%
CYP2D6 inhibition	-	0.8966	89.66%
CYP1A2 inhibition	+	0.5509	55.09%
CYP2C8 inhibition	-	0.9542	95.42%
CYP inhibitory promiscuity	-	0.9236	92.36%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8328	83.28%
Carcinogenicity (trinary)	Non-required	0.5802	58.02%
Eye corrosion	-	0.9385	93.85%
Eye irritation	-	0.7698	76.98%
Skin irritation	-	0.5861	58.61%
Skin corrosion	-	0.9425	94.25%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3640	36.40%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	+	0.4894	48.94%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.7499	74.99%
Acute Oral Toxicity (c)	III	0.5737	57.37%
Estrogen receptor binding	-	0.8818	88.18%
Androgen receptor binding	-	0.5820	58.20%
Thyroid receptor binding	-	0.6853	68.53%
Glucocorticoid receptor binding	-	0.5499	54.99%
Aromatase binding	-	0.8476	84.76%
PPAR gamma	-	0.7128	71.28%
Honey bee toxicity	-	0.7291	72.91%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.8922	89.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.55%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.31%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.52%	95.56%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.47%	96.38%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.08%	90.71%
CHEMBL4072	P07858	Cathepsin B	87.54%	93.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.08%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	83.99%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.19%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.12%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.68%	96.77%
CHEMBL3401	O75469	Pregnane X receptor	82.47%	94.73%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.49%	93.40%

Plants that contains it

• Piper capense

Cross-Links

• PubChem: 162980393
• LOTUS: LTS0019671
• wikiData: Q105350889