9,10,13-Trimethyl-3-oxatricyclo[7.2.2.02,6]trideca-2(6),4,10-trien-8-one

Details

• Internal ID: 39b3f2d2-4fdb-4ef7-9305-401b5c33b334
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: 9,10,13-trimethyl-3-oxatricyclo[7.2.2.02,6]trideca-2(6),4,10-trien-8-one
• InChI: InChI=1S/C15H18O2/c1-9-6-12-7-10(2)15(9,3)13(16)8-11-4-5-17-14(11)12/h4-6,10,12H,7-8H2,1-3H3
• InChI Key: XABYYFYELPVTHX-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): 30.20 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 3.48
• 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	+	0.7869	78.69%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5070	50.70%
OATP2B1 inhibitior	-	0.8593	85.93%
OATP1B1 inhibitior	+	0.9282	92.82%
OATP1B3 inhibitior	+	0.9588	95.88%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.7715	77.15%
P-glycoprotein inhibitior	-	0.9241	92.41%
P-glycoprotein substrate	-	0.8628	86.28%
CYP3A4 substrate	+	0.5679	56.79%
CYP2C9 substrate	-	0.7714	77.14%
CYP2D6 substrate	-	0.7617	76.17%
CYP3A4 inhibition	-	0.7886	78.86%
CYP2C9 inhibition	-	0.8577	85.77%
CYP2C19 inhibition	+	0.5413	54.13%
CYP2D6 inhibition	-	0.9241	92.41%
CYP1A2 inhibition	+	0.6700	67.00%
CYP2C8 inhibition	-	0.8149	81.49%
CYP inhibitory promiscuity	+	0.5432	54.32%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.4606	46.06%
Eye corrosion	-	0.9802	98.02%
Eye irritation	-	0.9547	95.47%
Skin irritation	+	0.5112	51.12%
Skin corrosion	-	0.9384	93.84%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4933	49.33%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.6354	63.54%
skin sensitisation	+	0.7282	72.82%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.4775	47.75%
Acute Oral Toxicity (c)	III	0.5766	57.66%
Estrogen receptor binding	-	0.5574	55.74%
Androgen receptor binding	-	0.5773	57.73%
Thyroid receptor binding	-	0.7387	73.87%
Glucocorticoid receptor binding	-	0.6448	64.48%
Aromatase binding	-	0.5084	50.84%
PPAR gamma	-	0.5919	59.19%
Honey bee toxicity	-	0.8794	87.94%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.7400	74.00%
Fish aquatic toxicity	+	0.9781	97.81%

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	93.82%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.59%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.42%	99.23%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	87.13%	86.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.29%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.23%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.09%	97.09%
CHEMBL2581	P07339	Cathepsin D	83.72%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.46%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.71%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.73%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.43%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 13995220
• LOTUS: LTS0119559
• wikiData: Q105323811