2,6,6,9-Tetramethyl-10-oxatricyclo[6.4.0.02,4]dodeca-1(12),8-dien-11-one

Details

• Internal ID: 1a430ff6-620f-4fdf-ad5e-5ee3f044d218
• Taxonomy: Organoheterocyclic compounds > Cycloheptapyrans
• IUPAC Name: 2,6,6,9-tetramethyl-10-oxatricyclo[6.4.0.02,4]dodeca-1(12),8-dien-11-one
• SMILES (Canonical): CC1=C2CC(CC3CC3(C2=CC(=O)O1)C)(C)C
• SMILES (Isomeric): CC1=C2CC(CC3CC3(C2=CC(=O)O1)C)(C)C
• InChI: InChI=1S/C15H20O2/c1-9-11-8-14(2,3)6-10-7-15(10,4)12(11)5-13(16)17-9/h5,10H,6-8H2,1-4H3
• InChI Key: PWSPHWLLNDWGKG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.20
• 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	+	0.9939	99.39%
Caco-2	+	0.8479	84.79%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5829	58.29%
OATP2B1 inhibitior	-	0.8532	85.32%
OATP1B1 inhibitior	+	0.9365	93.65%
OATP1B3 inhibitior	+	0.9667	96.67%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.7796	77.96%
P-glycoprotein inhibitior	-	0.9000	90.00%
P-glycoprotein substrate	-	0.8629	86.29%
CYP3A4 substrate	+	0.5375	53.75%
CYP2C9 substrate	+	0.5882	58.82%
CYP2D6 substrate	-	0.8587	85.87%
CYP3A4 inhibition	-	0.8746	87.46%
CYP2C9 inhibition	-	0.7847	78.47%
CYP2C19 inhibition	-	0.6577	65.77%
CYP2D6 inhibition	-	0.9046	90.46%
CYP1A2 inhibition	+	0.5077	50.77%
CYP2C8 inhibition	-	0.8965	89.65%
CYP inhibitory promiscuity	-	0.9492	94.92%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8832	88.32%
Carcinogenicity (trinary)	Non-required	0.6663	66.63%
Eye corrosion	-	0.9434	94.34%
Eye irritation	-	0.4850	48.50%
Skin irritation	-	0.6136	61.36%
Skin corrosion	-	0.9326	93.26%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4451	44.51%
Micronuclear	-	0.7241	72.41%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.6115	61.15%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.4802	48.02%
Acute Oral Toxicity (c)	III	0.5734	57.34%
Estrogen receptor binding	-	0.7503	75.03%
Androgen receptor binding	-	0.6020	60.20%
Thyroid receptor binding	-	0.5133	51.33%
Glucocorticoid receptor binding	-	0.6367	63.67%
Aromatase binding	+	0.5202	52.02%
PPAR gamma	+	0.5742	57.42%
Honey bee toxicity	-	0.9084	90.84%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9853	98.53%

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	94.85%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.36%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.15%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.20%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.10%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.67%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.81%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.40%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.25%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	83.04%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.37%	94.00%

Plants that contains it

• Porella swartziana

Cross-Links

• PubChem: 85145031
• LOTUS: LTS0005564
• wikiData: Q105215975