[(1R,2R,4S,5S,6R,8S)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-4-yl] acetate

Details

• Internal ID: ba0b2c79-1418-4a6b-b7dd-5600de03ef21
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: [(1R,2R,4S,5S,6R,8S)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-4-yl] acetate
• InChI: InChI=1S/C17H28O3/c1-10-13-8-12-6-7-17(5,20-16(12,3)4)14(13)9-15(10)19-11(2)18/h10,12-15H,6-9H2,1-5H3/t10-,12-,13+,14+,15-,17+/m0/s1
• InChI Key: ODJYOWOONQGNHL-ANCINPQNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₃
• Molecular Weight: 280.40 g/mol
• Exact Mass: 280.20384475 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.56
• 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	+	0.9865	98.65%
Caco-2	+	0.7890	78.90%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6609	66.09%
OATP2B1 inhibitior	-	0.8543	85.43%
OATP1B1 inhibitior	+	0.9155	91.55%
OATP1B3 inhibitior	+	0.9747	97.47%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8386	83.86%
P-glycoprotein inhibitior	-	0.7424	74.24%
P-glycoprotein substrate	-	0.8440	84.40%
CYP3A4 substrate	+	0.6712	67.12%
CYP2C9 substrate	-	0.5905	59.05%
CYP2D6 substrate	-	0.8409	84.09%
CYP3A4 inhibition	-	0.9322	93.22%
CYP2C9 inhibition	-	0.8153	81.53%
CYP2C19 inhibition	-	0.7386	73.86%
CYP2D6 inhibition	-	0.9513	95.13%
CYP1A2 inhibition	-	0.8318	83.18%
CYP2C8 inhibition	-	0.7712	77.12%
CYP inhibitory promiscuity	-	0.9738	97.38%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6816	68.16%
Eye corrosion	-	0.9655	96.55%
Eye irritation	-	0.8916	89.16%
Skin irritation	-	0.5279	52.79%
Skin corrosion	-	0.8938	89.38%
Ames mutagenesis	-	0.8137	81.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6766	67.66%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5839	58.39%
skin sensitisation	-	0.6153	61.53%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.5901	59.01%
Acute Oral Toxicity (c)	III	0.4698	46.98%
Estrogen receptor binding	+	0.7460	74.60%
Androgen receptor binding	-	0.6397	63.97%
Thyroid receptor binding	+	0.6890	68.90%
Glucocorticoid receptor binding	+	0.6172	61.72%
Aromatase binding	-	0.6417	64.17%
PPAR gamma	-	0.4874	48.74%
Honey bee toxicity	-	0.6673	66.73%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5755	57.55%
Fish aquatic toxicity	+	0.9458	94.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.40%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.92%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	92.04%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.26%	97.09%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.50%	89.05%
CHEMBL259	P32245	Melanocortin receptor 4	83.08%	95.38%
CHEMBL221	P23219	Cyclooxygenase-1	83.06%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.55%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.38%	93.04%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.05%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.39%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.94%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.44%	94.45%

Plants that contains it

• Valeriana officinalis

Cross-Links

• PubChem: 162867382
• LOTUS: LTS0103093
• wikiData: Q105189881