8,10-Dioxatricyclo[7.4.0.02,6]tridec-2(6)-en-3-one

Details

• Internal ID: 8ad2d1d4-dc2c-4665-9cce-4b5fbf817544
• Taxonomy: Organoheterocyclic compounds > Pyrans
• IUPAC Name: 8,10-dioxatricyclo[7.4.0.02,6]tridec-2(6)-en-3-one
• InChI: InChI=1S/C11H14O3/c12-9-4-3-7-6-14-11-8(10(7)9)2-1-5-13-11/h8,11H,1-6H2
• InChI Key: LIJAYNVPQZPTBX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₃
• Molecular Weight: 194.23 g/mol
• Exact Mass: 194.094294304 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 1.43
• H-Bond Acceptor: 3
• 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	+	0.9945	99.45%
Caco-2	+	0.7223	72.23%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7270	72.70%
OATP2B1 inhibitior	-	0.8525	85.25%
OATP1B1 inhibitior	+	0.9511	95.11%
OATP1B3 inhibitior	+	0.9678	96.78%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.7528	75.28%
P-glycoprotein inhibitior	-	0.8950	89.50%
P-glycoprotein substrate	-	0.9416	94.16%
CYP3A4 substrate	-	0.5518	55.18%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.8468	84.68%
CYP3A4 inhibition	-	0.8688	86.88%
CYP2C9 inhibition	-	0.8726	87.26%
CYP2C19 inhibition	-	0.7044	70.44%
CYP2D6 inhibition	-	0.8113	81.13%
CYP1A2 inhibition	-	0.6512	65.12%
CYP2C8 inhibition	-	0.9148	91.48%
CYP inhibitory promiscuity	-	0.7730	77.30%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6116	61.16%
Eye corrosion	-	0.8429	84.29%
Eye irritation	+	0.8775	87.75%
Skin irritation	-	0.8213	82.13%
Skin corrosion	-	0.9649	96.49%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6007	60.07%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.6971	69.71%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.5629	56.29%
Acute Oral Toxicity (c)	III	0.4429	44.29%
Estrogen receptor binding	-	0.7275	72.75%
Androgen receptor binding	-	0.6662	66.62%
Thyroid receptor binding	-	0.6776	67.76%
Glucocorticoid receptor binding	-	0.7124	71.24%
Aromatase binding	-	0.8888	88.88%
PPAR gamma	-	0.5622	56.22%
Honey bee toxicity	-	0.8257	82.57%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.8176	81.76%

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%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.89%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.38%	94.45%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.02%	93.40%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.67%	95.56%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	85.84%	80.96%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.13%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.75%	97.25%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	80.85%	96.00%
CHEMBL3310	Q96DB2	Histone deacetylase 11	80.66%	88.56%
CHEMBL2581	P07339	Cathepsin D	80.60%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.50%	96.77%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163062507
• LOTUS: LTS0226793
• wikiData: Q104170968