9-(2-Hydroxypropan-2-yl)-5-(3-methylbut-3-en-1-ynyl)-2,8-dioxatricyclo[5.3.0.01,3]decan-4-ol

Details

• Internal ID: c5a3cd72-1928-4c91-ab4f-a3de875c79bb
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: 9-(2-hydroxypropan-2-yl)-5-(3-methylbut-3-en-1-ynyl)-2,8-dioxatricyclo[5.3.0.01,3]decan-4-ol
• InChI: InChI=1S/C16H22O4/c1-9(2)5-6-10-7-11-16(14(20-16)13(10)17)8-12(19-11)15(3,4)18/h10-14,17-18H,1,7-8H2,2-4H3
• InChI Key: UZRDNRMSDRDSPO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₄
• Molecular Weight: 278.34 g/mol
• Exact Mass: 278.15180918 g/mol
• Topological Polar Surface Area (TPSA): 62.20 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.01
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9755	97.55%
Caco-2	-	0.6202	62.02%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6080	60.80%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.9325	93.25%
OATP1B3 inhibitior	+	0.9429	94.29%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9107	91.07%
P-glycoprotein inhibitior	-	0.9078	90.78%
P-glycoprotein substrate	-	0.7207	72.07%
CYP3A4 substrate	+	0.6258	62.58%
CYP2C9 substrate	-	0.5946	59.46%
CYP2D6 substrate	-	0.8000	80.00%
CYP3A4 inhibition	-	0.8267	82.67%
CYP2C9 inhibition	-	0.7887	78.87%
CYP2C19 inhibition	-	0.7057	70.57%
CYP2D6 inhibition	-	0.9121	91.21%
CYP1A2 inhibition	-	0.7189	71.89%
CYP2C8 inhibition	-	0.8042	80.42%
CYP inhibitory promiscuity	-	0.7090	70.90%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5478	54.78%
Eye corrosion	-	0.9808	98.08%
Eye irritation	-	0.7334	73.34%
Skin irritation	-	0.6516	65.16%
Skin corrosion	-	0.9063	90.63%
Ames mutagenesis	-	0.6070	60.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5558	55.58%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	-	0.5824	58.24%
skin sensitisation	-	0.7080	70.80%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.8702	87.02%
Acute Oral Toxicity (c)	III	0.3861	38.61%
Estrogen receptor binding	+	0.5786	57.86%
Androgen receptor binding	-	0.5142	51.42%
Thyroid receptor binding	+	0.7263	72.63%
Glucocorticoid receptor binding	+	0.6657	66.57%
Aromatase binding	+	0.6452	64.52%
PPAR gamma	+	0.6770	67.70%
Honey bee toxicity	-	0.6882	68.82%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9825	98.25%

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	95.50%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.93%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.89%	85.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.85%	96.61%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.24%	96.77%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.91%	96.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.18%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	86.42%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.32%	97.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.21%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.42%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.94%	93.04%
CHEMBL3137261	O14744	PRMT5/MEP50 complex	82.89%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.59%	94.45%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	82.51%	92.29%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.03%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585553
• LOTUS: LTS0172525
• wikiData: Q77425050