9-(Hydroxymethyl)-2,2-dimethyl-7-oxatricyclo[6.3.1.01,6]dodec-9-en-5-one

Details

• Internal ID: 37aedc78-eb47-4ff9-bc82-dc93eac4506f
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: 9-(hydroxymethyl)-2,2-dimethyl-7-oxatricyclo[6.3.1.01,6]dodec-9-en-5-one
• InChI: InChI=1S/C14H20O3/c1-13(2)5-4-10(16)12-14(13)6-3-9(8-15)11(7-14)17-12/h3,11-12,15H,4-8H2,1-2H3
• InChI Key: IEAXKWUTNIYYNC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₃
• Molecular Weight: 236.31 g/mol
• Exact Mass: 236.14124450 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.84
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9941	99.41%
Caco-2	+	0.7696	76.96%
Blood Brain Barrier	+	0.7178	71.78%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7057	70.57%
OATP2B1 inhibitior	-	0.8462	84.62%
OATP1B1 inhibitior	+	0.8906	89.06%
OATP1B3 inhibitior	+	0.9691	96.91%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.6382	63.82%
BSEP inhibitior	-	0.8772	87.72%
P-glycoprotein inhibitior	-	0.9408	94.08%
P-glycoprotein substrate	-	0.9225	92.25%
CYP3A4 substrate	+	0.5668	56.68%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7983	79.83%
CYP3A4 inhibition	-	0.9559	95.59%
CYP2C9 inhibition	-	0.7480	74.80%
CYP2C19 inhibition	-	0.7777	77.77%
CYP2D6 inhibition	-	0.8967	89.67%
CYP1A2 inhibition	-	0.8002	80.02%
CYP2C8 inhibition	-	0.9682	96.82%
CYP inhibitory promiscuity	-	0.7342	73.42%
UGT catelyzed	+	0.5362	53.62%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5856	58.56%
Eye corrosion	-	0.9812	98.12%
Eye irritation	-	0.6644	66.44%
Skin irritation	-	0.6849	68.49%
Skin corrosion	-	0.9429	94.29%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6868	68.68%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5301	53.01%
skin sensitisation	-	0.7554	75.54%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.5581	55.81%
Acute Oral Toxicity (c)	III	0.6501	65.01%
Estrogen receptor binding	-	0.7786	77.86%
Androgen receptor binding	-	0.4873	48.73%
Thyroid receptor binding	-	0.7141	71.41%
Glucocorticoid receptor binding	-	0.6155	61.55%
Aromatase binding	-	0.6914	69.14%
PPAR gamma	-	0.5996	59.96%
Honey bee toxicity	-	0.9412	94.12%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9443	94.43%

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	97.56%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.00%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.54%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.51%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.77%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.77%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.47%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.37%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.91%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.70%	97.09%
CHEMBL1871	P10275	Androgen Receptor	80.47%	96.43%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.15%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162815214
• LOTUS: LTS0255672
• wikiData: Q104168698