(1R,2R,5S,6R,9R,10R)-10-hexyl-11,12-dioxatricyclo[7.2.1.01,6]dodecane-2,5-diol

Details

• Internal ID: dd20d927-3011-4bcd-bd42-bc251f516f0f
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1R,2R,5S,6R,9R,10R)-10-hexyl-11,12-dioxatricyclo[7.2.1.01,6]dodecane-2,5-diol
• InChI: InChI=1S/C16H28O4/c1-2-3-4-5-6-13-14-9-7-11-12(17)8-10-15(18)16(11,19-13)20-14/h11-15,17-18H,2-10H2,1H3/t11-,12+,13-,14-,15-,16-/m1/s1
• InChI Key: GBDGOAVPCDIMFE-JXEZDRHFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₈O₄
• Molecular Weight: 284.39 g/mol
• Exact Mass: 284.19875937 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.36
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9248	92.48%
Caco-2	-	0.5652	56.52%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.5444	54.44%
OATP2B1 inhibitior	-	0.8534	85.34%
OATP1B1 inhibitior	+	0.9159	91.59%
OATP1B3 inhibitior	+	0.8675	86.75%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8248	82.48%
P-glycoprotein inhibitior	-	0.9431	94.31%
P-glycoprotein substrate	-	0.7014	70.14%
CYP3A4 substrate	+	0.6051	60.51%
CYP2C9 substrate	-	0.8155	81.55%
CYP2D6 substrate	-	0.7268	72.68%
CYP3A4 inhibition	-	0.8467	84.67%
CYP2C9 inhibition	-	0.8814	88.14%
CYP2C19 inhibition	-	0.7468	74.68%
CYP2D6 inhibition	-	0.9358	93.58%
CYP1A2 inhibition	-	0.7887	78.87%
CYP2C8 inhibition	-	0.6390	63.90%
CYP inhibitory promiscuity	-	0.9337	93.37%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5492	54.92%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.9487	94.87%
Skin irritation	-	0.6240	62.40%
Skin corrosion	-	0.8903	89.03%
Ames mutagenesis	-	0.8291	82.91%
Human Ether-a-go-go-Related Gene inhibition	-	0.6461	64.61%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5070	50.70%
skin sensitisation	-	0.8798	87.98%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.5570	55.70%
Acute Oral Toxicity (c)	III	0.4598	45.98%
Estrogen receptor binding	+	0.5951	59.51%
Androgen receptor binding	+	0.5322	53.22%
Thyroid receptor binding	+	0.6641	66.41%
Glucocorticoid receptor binding	+	0.6002	60.02%
Aromatase binding	-	0.5912	59.12%
PPAR gamma	-	0.7085	70.85%
Honey bee toxicity	-	0.9536	95.36%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.8040	80.40%
Fish aquatic toxicity	+	0.8763	87.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	96.80%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.62%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.44%	97.25%
CHEMBL299	P17252	Protein kinase C alpha	93.54%	98.03%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.26%	96.61%
CHEMBL2996	Q05655	Protein kinase C delta	92.76%	97.79%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.79%	97.29%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.89%	97.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.14%	92.86%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	89.17%	90.24%
CHEMBL2581	P07339	Cathepsin D	88.93%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.55%	95.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.58%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.77%	91.11%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	83.22%	80.33%
CHEMBL226	P30542	Adenosine A1 receptor	83.15%	95.93%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.69%	92.08%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.33%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	82.03%	95.38%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.78%	90.08%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.78%	100.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.70%	97.50%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.47%	91.81%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.33%	94.45%
CHEMBL204	P00734	Thrombin	81.20%	96.01%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.96%	93.56%
CHEMBL3045	P05771	Protein kinase C beta	80.26%	97.63%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.17%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162940502
• LOTUS: LTS0023065
• wikiData: Q105005789