2,2,4,9-Tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-one

Details

• Internal ID: cf96a70a-7577-4e85-ae00-c8677be50ba0
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: 2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-one
• SMILES (Canonical): CC1=C2C3=C(C=C1)C(CC3(COC2=O)C)(C)C
• SMILES (Isomeric): CC1=C2C3=C(C=C1)C(CC3(COC2=O)C)(C)C
• InChI: InChI=1S/C15H18O2/c1-9-5-6-10-12-11(9)13(16)17-8-15(12,4)7-14(10,2)3/h5-6H,7-8H2,1-4H3
• InChI Key: CAMCSBCRRUTMEK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₂
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.10
• 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	+	0.9951	99.51%
Caco-2	+	0.8945	89.45%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.8429	84.29%
Subcellular localzation	Mitochondria	0.5398	53.98%
OATP2B1 inhibitior	-	0.8565	85.65%
OATP1B1 inhibitior	+	0.9405	94.05%
OATP1B3 inhibitior	+	0.9555	95.55%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7117	71.17%
P-glycoprotein inhibitior	-	0.9294	92.94%
P-glycoprotein substrate	-	0.8187	81.87%
CYP3A4 substrate	-	0.5387	53.87%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8463	84.63%
CYP3A4 inhibition	-	0.9065	90.65%
CYP2C9 inhibition	+	0.6006	60.06%
CYP2C19 inhibition	+	0.7406	74.06%
CYP2D6 inhibition	-	0.8513	85.13%
CYP1A2 inhibition	+	0.7789	77.89%
CYP2C8 inhibition	-	0.8278	82.78%
CYP inhibitory promiscuity	-	0.8028	80.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9213	92.13%
Carcinogenicity (trinary)	Non-required	0.5587	55.87%
Eye corrosion	-	0.9383	93.83%
Eye irritation	+	0.8500	85.00%
Skin irritation	-	0.7530	75.30%
Skin corrosion	-	0.9352	93.52%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6506	65.06%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.5940	59.40%
skin sensitisation	-	0.5599	55.99%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.5464	54.64%
Acute Oral Toxicity (c)	III	0.6251	62.51%
Estrogen receptor binding	-	0.4811	48.11%
Androgen receptor binding	+	0.6881	68.81%
Thyroid receptor binding	-	0.6528	65.28%
Glucocorticoid receptor binding	-	0.9002	90.02%
Aromatase binding	-	0.8325	83.25%
PPAR gamma	-	0.7151	71.51%
Honey bee toxicity	-	0.9565	95.65%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9524	95.24%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.38%	95.56%
CHEMBL230	P35354	Cyclooxygenase-2	95.00%	89.63%
CHEMBL2581	P07339	Cathepsin D	92.91%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.52%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.74%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	86.62%	94.73%
CHEMBL220	P22303	Acetylcholinesterase	86.14%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.37%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.78%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.78%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.80%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.44%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21602079
• LOTUS: LTS0205880
• wikiData: Q103817203