7-Ethenyl-2,5,6-trimethyl-8-oxatricyclo[5.2.2.01,5]undecane-9,10-dione

Details

• Internal ID: 01b51fb6-4ae9-4e6e-9ce6-7a780e22a6c8
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: 7-ethenyl-2,5,6-trimethyl-8-oxatricyclo[5.2.2.01,5]undecane-9,10-dione
• InChI: InChI=1S/C15H20O3/c1-5-14-8-11(16)15(12(17)18-14)9(2)6-7-13(15,4)10(14)3/h5,9-10H,1,6-8H2,2-4H3
• InChI Key: JHLBKWMSBXQNES-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.50
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9885	98.85%
Caco-2	+	0.6266	62.66%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5073	50.73%
OATP2B1 inhibitior	-	0.8538	85.38%
OATP1B1 inhibitior	+	0.8867	88.67%
OATP1B3 inhibitior	+	0.9251	92.51%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.9689	96.89%
P-glycoprotein inhibitior	-	0.9087	90.87%
P-glycoprotein substrate	-	0.8820	88.20%
CYP3A4 substrate	+	0.5744	57.44%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8424	84.24%
CYP3A4 inhibition	-	0.7452	74.52%
CYP2C9 inhibition	-	0.9278	92.78%
CYP2C19 inhibition	-	0.8264	82.64%
CYP2D6 inhibition	-	0.9694	96.94%
CYP1A2 inhibition	-	0.5904	59.04%
CYP2C8 inhibition	-	0.7593	75.93%
CYP inhibitory promiscuity	-	0.9637	96.37%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5993	59.93%
Eye corrosion	-	0.9816	98.16%
Eye irritation	-	0.7824	78.24%
Skin irritation	+	0.6077	60.77%
Skin corrosion	-	0.6945	69.45%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7916	79.16%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.6469	64.69%
skin sensitisation	-	0.6437	64.37%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.8279	82.79%
Acute Oral Toxicity (c)	III	0.5561	55.61%
Estrogen receptor binding	-	0.6642	66.42%
Androgen receptor binding	+	0.5847	58.47%
Thyroid receptor binding	-	0.5876	58.76%
Glucocorticoid receptor binding	-	0.8053	80.53%
Aromatase binding	-	0.5606	56.06%
PPAR gamma	-	0.7726	77.26%
Honey bee toxicity	-	0.8604	86.04%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9788	97.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL240	Q12809	HERG	98.91%	89.76%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.89%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.81%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.75%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	87.06%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.85%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.22%	99.23%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.09%	92.94%
CHEMBL2581	P07339	Cathepsin D	80.50%	98.95%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	80.34%	98.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.23%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.01%	97.14%

Plants that contains it

• Porella acutifolia

Cross-Links

• PubChem: 85204873
• LOTUS: LTS0148909
• wikiData: Q105128043