2,6,6,9-Tetramethyl-10-oxatricyclo[6.3.0.02,4]undec-1(8)-en-11-one

Details

• Internal ID: 21e95e1b-a633-43f8-8b8f-4c68a37dd432
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 2,6,6,9-tetramethyl-10-oxatricyclo[6.3.0.02,4]undec-1(8)-en-11-one
• SMILES (Canonical): CC1C2=C(C(=O)O1)C3(CC3CC(C2)(C)C)C
• SMILES (Isomeric): CC1C2=C(C(=O)O1)C3(CC3CC(C2)(C)C)C
• InChI: InChI=1S/C14H20O2/c1-8-10-7-13(2,3)5-9-6-14(9,4)11(10)12(15)16-8/h8-9H,5-7H2,1-4H3
• InChI Key: JYVVXGYNFYHSER-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₂
• Molecular Weight: 220.31 g/mol
• Exact Mass: 220.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.07
• 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	+	0.9967	99.67%
Caco-2	+	0.7965	79.65%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4599	45.99%
OATP2B1 inhibitior	-	0.8484	84.84%
OATP1B1 inhibitior	+	0.9427	94.27%
OATP1B3 inhibitior	+	0.9541	95.41%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9255	92.55%
P-glycoprotein inhibitior	-	0.9108	91.08%
P-glycoprotein substrate	-	0.8466	84.66%
CYP3A4 substrate	+	0.5300	53.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8841	88.41%
CYP3A4 inhibition	-	0.9044	90.44%
CYP2C9 inhibition	-	0.7840	78.40%
CYP2C19 inhibition	-	0.5557	55.57%
CYP2D6 inhibition	-	0.9298	92.98%
CYP1A2 inhibition	+	0.5153	51.53%
CYP2C8 inhibition	-	0.9581	95.81%
CYP inhibitory promiscuity	-	0.8063	80.63%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8917	89.17%
Carcinogenicity (trinary)	Non-required	0.5184	51.84%
Eye corrosion	-	0.9458	94.58%
Eye irritation	+	0.5667	56.67%
Skin irritation	-	0.5502	55.02%
Skin corrosion	-	0.9454	94.54%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4741	47.41%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	+	0.5942	59.42%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.6925	69.25%
Acute Oral Toxicity (c)	III	0.6346	63.46%
Estrogen receptor binding	-	0.6409	64.09%
Androgen receptor binding	-	0.7509	75.09%
Thyroid receptor binding	-	0.5107	51.07%
Glucocorticoid receptor binding	-	0.6542	65.42%
Aromatase binding	-	0.6877	68.77%
PPAR gamma	-	0.8231	82.31%
Honey bee toxicity	-	0.8926	89.26%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9895	98.95%

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	94.89%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.62%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	86.76%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.89%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.72%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.64%	97.09%
CHEMBL2581	P07339	Cathepsin D	85.59%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.73%	96.77%

Plants that contains it

• Porella swartziana
• Tephrosia leiocarpa

Cross-Links

• PubChem: 72796200
• LOTUS: LTS0271849
• wikiData: Q104988816