5-Methyl-7-propan-2-yl-2,3-dioxabicyclo[2.2.2]oct-5-ene

Details

• Internal ID: b6497fa3-f639-4f2f-8001-9a90950e69c8
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes
• IUPAC Name: 5-methyl-7-propan-2-yl-2,3-dioxabicyclo[2.2.2]oct-5-ene
• SMILES (Canonical): CC1=CC2C(CC1OO2)C(C)C
• SMILES (Isomeric): CC1=CC2C(CC1OO2)C(C)C
• InChI: InChI=1S/C10H16O2/c1-6(2)8-5-9-7(3)4-10(8)12-11-9/h4,6,8-10H,5H2,1-3H3
• InChI Key: PAGUSKCEKZOQHZ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₂
• Molecular Weight: 168.23 g/mol
• Exact Mass: 168.115029749 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.31
• H-Bond Acceptor: 2
• 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	+	0.9942	99.42%
Caco-2	+	0.6707	67.07%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4970	49.70%
OATP2B1 inhibitior	-	0.8609	86.09%
OATP1B1 inhibitior	+	0.9215	92.15%
OATP1B3 inhibitior	+	0.9584	95.84%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9518	95.18%
P-glycoprotein inhibitior	-	0.9666	96.66%
P-glycoprotein substrate	-	0.8766	87.66%
CYP3A4 substrate	-	0.6198	61.98%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.7413	74.13%
CYP3A4 inhibition	-	0.7610	76.10%
CYP2C9 inhibition	-	0.7973	79.73%
CYP2C19 inhibition	-	0.5795	57.95%
CYP2D6 inhibition	-	0.8786	87.86%
CYP1A2 inhibition	-	0.6047	60.47%
CYP2C8 inhibition	-	0.9576	95.76%
CYP inhibitory promiscuity	-	0.5893	58.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7713	77.13%
Carcinogenicity (trinary)	Non-required	0.5817	58.17%
Eye corrosion	-	0.8831	88.31%
Eye irritation	+	0.6277	62.77%
Skin irritation	-	0.5332	53.32%
Skin corrosion	-	0.9404	94.04%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6534	65.34%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	+	0.6009	60.09%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.5834	58.34%
Acute Oral Toxicity (c)	III	0.6334	63.34%
Estrogen receptor binding	-	0.9381	93.81%
Androgen receptor binding	-	0.8774	87.74%
Thyroid receptor binding	-	0.8287	82.87%
Glucocorticoid receptor binding	-	0.8773	87.73%
Aromatase binding	-	0.9167	91.67%
PPAR gamma	-	0.8485	84.85%
Honey bee toxicity	-	0.8923	89.23%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	-	0.3948	39.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.45%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.40%	97.09%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	84.36%	97.23%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.17%	97.21%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.90%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.30%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.04%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	81.95%	94.73%
CHEMBL2996	Q05655	Protein kinase C delta	80.53%	97.79%
CHEMBL2581	P07339	Cathepsin D	80.02%	98.95%

Plants that contains it

• Callilepis laureola
• Dysphania multifida

Cross-Links

• PubChem: 13969857
• LOTUS: LTS0043771
• wikiData: Q105204525