1,4,4,8-Tetramethyl-10-oxatricyclo[6.2.1.02,5]undecan-9-one

Details

• Internal ID: ddd45222-ab3e-4d72-b142-18806392aa36
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 1,4,4,8-tetramethyl-10-oxatricyclo[6.2.1.02,5]undecan-9-one
• SMILES (Canonical): CC1(CC2C1CCC3(CC2(OC3=O)C)C)C
• SMILES (Isomeric): CC1(CC2C1CCC3(CC2(OC3=O)C)C)C
• InChI: InChI=1S/C14H22O2/c1-12(2)7-10-9(12)5-6-13(3)8-14(10,4)16-11(13)15/h9-10H,5-8H2,1-4H3
• InChI Key: MDNLHPALNLCQKL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₂
• Molecular Weight: 222.32 g/mol
• Exact Mass: 222.161979940 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.15
• 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	+	0.9919	99.19%
Caco-2	+	0.8227	82.27%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5137	51.37%
OATP2B1 inhibitior	-	0.8422	84.22%
OATP1B1 inhibitior	+	0.9204	92.04%
OATP1B3 inhibitior	+	0.9554	95.54%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.8964	89.64%
P-glycoprotein inhibitior	-	0.9372	93.72%
P-glycoprotein substrate	-	0.9425	94.25%
CYP3A4 substrate	+	0.5971	59.71%
CYP2C9 substrate	-	0.8080	80.80%
CYP2D6 substrate	-	0.7956	79.56%
CYP3A4 inhibition	-	0.8840	88.40%
CYP2C9 inhibition	-	0.8628	86.28%
CYP2C19 inhibition	-	0.5189	51.89%
CYP2D6 inhibition	-	0.9497	94.97%
CYP1A2 inhibition	-	0.6601	66.01%
CYP2C8 inhibition	-	0.9042	90.42%
CYP inhibitory promiscuity	-	0.9790	97.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6081	60.81%
Eye corrosion	-	0.9340	93.40%
Eye irritation	+	0.5729	57.29%
Skin irritation	+	0.5051	50.51%
Skin corrosion	-	0.8699	86.99%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6225	62.25%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.6339	63.39%
skin sensitisation	+	0.4776	47.76%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.7477	74.77%
Acute Oral Toxicity (c)	III	0.6519	65.19%
Estrogen receptor binding	-	0.7760	77.60%
Androgen receptor binding	+	0.6215	62.15%
Thyroid receptor binding	-	0.7006	70.06%
Glucocorticoid receptor binding	-	0.7713	77.13%
Aromatase binding	-	0.6770	67.70%
PPAR gamma	-	0.8138	81.38%
Honey bee toxicity	-	0.8897	88.97%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.9211	92.11%

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	95.97%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.20%	96.09%
CHEMBL1871	P10275	Androgen Receptor	88.46%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.65%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.96%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.73%	91.11%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.34%	97.14%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.22%	96.38%
CHEMBL259	P32245	Melanocortin receptor 4	82.94%	95.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.63%	95.56%

Plants that contains it

• Betula pubescens

Cross-Links

• PubChem: 72789816
• LOTUS: LTS0187758
• wikiData: Q105161847