[(1R,8R,9S,13R)-9,10,13-trimethyl-3-oxatricyclo[7.2.2.02,6]trideca-2(6),4,10-trien-8-yl] acetate

Details

• Internal ID: 89969ab0-a1fd-45a9-97c3-7b1305b30ad4
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: [(1R,8R,9S,13R)-9,10,13-trimethyl-3-oxatricyclo[7.2.2.02,6]trideca-2(6),4,10-trien-8-yl] acetate
• InChI: InChI=1S/C17H22O3/c1-10-7-14-8-11(2)17(10,4)15(20-12(3)18)9-13-5-6-19-16(13)14/h5-7,11,14-15H,8-9H2,1-4H3/t11-,14+,15-,17-/m1/s1
• InChI Key: QRHIGGPJRJDUJI-HVDRQEDPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₃
• Molecular Weight: 274.35 g/mol
• Exact Mass: 274.15689456 g/mol
• Topological Polar Surface Area (TPSA): 39.40 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.84
• 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	+	1.0000	100.00%
Caco-2	+	0.8078	80.78%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6286	62.86%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.9011	90.11%
OATP1B3 inhibitior	+	0.9170	91.70%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.4846	48.46%
P-glycoprotein inhibitior	-	0.8560	85.60%
P-glycoprotein substrate	-	0.7161	71.61%
CYP3A4 substrate	+	0.6452	64.52%
CYP2C9 substrate	-	0.7904	79.04%
CYP2D6 substrate	-	0.8296	82.96%
CYP3A4 inhibition	-	0.7401	74.01%
CYP2C9 inhibition	-	0.8277	82.77%
CYP2C19 inhibition	+	0.5397	53.97%
CYP2D6 inhibition	-	0.9410	94.10%
CYP1A2 inhibition	+	0.5978	59.78%
CYP2C8 inhibition	-	0.6646	66.46%
CYP inhibitory promiscuity	+	0.5512	55.12%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.4979	49.79%
Eye corrosion	-	0.9852	98.52%
Eye irritation	-	0.9037	90.37%
Skin irritation	-	0.6062	60.62%
Skin corrosion	-	0.9552	95.52%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4004	40.04%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	+	0.5375	53.75%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.5974	59.74%
Acute Oral Toxicity (c)	III	0.5039	50.39%
Estrogen receptor binding	+	0.5557	55.57%
Androgen receptor binding	+	0.5465	54.65%
Thyroid receptor binding	-	0.6986	69.86%
Glucocorticoid receptor binding	-	0.5114	51.14%
Aromatase binding	+	0.5289	52.89%
PPAR gamma	-	0.5862	58.62%
Honey bee toxicity	-	0.8118	81.18%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5645	56.45%
Fish aquatic toxicity	+	0.9953	99.53%

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	96.33%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.81%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.04%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.14%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.41%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.90%	95.56%
CHEMBL2581	P07339	Cathepsin D	84.89%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.77%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.50%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.85%	95.89%
CHEMBL4208	P20618	Proteasome component C5	81.71%	90.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.70%	92.94%
CHEMBL5028	O14672	ADAM10	80.23%	97.50%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.02%	93.65%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163105723
• LOTUS: LTS0148671
• wikiData: Q105226318