3-(2-Hydroxyethyl)-3-methoxy-4,5,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-6,8-dien-5-ol

Details

• Internal ID: 95756678-cdf1-4531-bb4d-8cb79c91c033
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: 3-(2-hydroxyethyl)-3-methoxy-4,5,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-6,8-dien-5-ol
• InChI: InChI=1S/C17H26O4/c1-11-9-12-5-6-15(2,19)16(3)14(12)13(10-11)21-17(16,20-4)7-8-18/h5-6,9,11,13-14,18-19H,7-8,10H2,1-4H3
• InChI Key: BKKVQYQKBXOJNU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₄
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.18310931 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 2.02
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9783	97.83%
Caco-2	+	0.6787	67.87%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5843	58.43%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.8778	87.78%
OATP1B3 inhibitior	+	0.9413	94.13%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.9078	90.78%
P-glycoprotein inhibitior	-	0.9087	90.87%
P-glycoprotein substrate	-	0.5269	52.69%
CYP3A4 substrate	+	0.6205	62.05%
CYP2C9 substrate	-	0.8012	80.12%
CYP2D6 substrate	-	0.8380	83.80%
CYP3A4 inhibition	-	0.5775	57.75%
CYP2C9 inhibition	-	0.8597	85.97%
CYP2C19 inhibition	-	0.8857	88.57%
CYP2D6 inhibition	-	0.9214	92.14%
CYP1A2 inhibition	-	0.6691	66.91%
CYP2C8 inhibition	+	0.5265	52.65%
CYP inhibitory promiscuity	-	0.6908	69.08%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4663	46.63%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.9758	97.58%
Skin irritation	+	0.4934	49.34%
Skin corrosion	-	0.9404	94.04%
Ames mutagenesis	-	0.5745	57.45%
Human Ether-a-go-go-Related Gene inhibition	-	0.5109	51.09%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.5358	53.58%
skin sensitisation	-	0.8835	88.35%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.5920	59.20%
Acute Oral Toxicity (c)	III	0.4702	47.02%
Estrogen receptor binding	+	0.6551	65.51%
Androgen receptor binding	+	0.6211	62.11%
Thyroid receptor binding	+	0.6139	61.39%
Glucocorticoid receptor binding	+	0.6336	63.36%
Aromatase binding	-	0.5328	53.28%
PPAR gamma	-	0.5793	57.93%
Honey bee toxicity	-	0.6787	67.87%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.8825	88.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.39%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.16%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.23%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.36%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.95%	97.25%
CHEMBL1951	P21397	Monoamine oxidase A	87.19%	91.49%
CHEMBL4040	P28482	MAP kinase ERK2	86.25%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.67%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.20%	91.07%
CHEMBL4208	P20618	Proteasome component C5	80.82%	90.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.11%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163009923
• LOTUS: LTS0231207
• wikiData: Q103816811