10-Ethoxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]decan-5-ol

Details

• Internal ID: a39d9ce5-555b-45ba-8962-6a0037b6dff6
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: 10-ethoxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]decan-5-ol
• SMILES (Canonical): CCOC1C2C(CCO1)C(C3C2(O3)CO)O
• SMILES (Isomeric): CCOC1C2C(CCO1)C(C3C2(O3)CO)O
• InChI: InChI=1S/C11H18O5/c1-2-14-10-7-6(3-4-15-10)8(13)9-11(7,5-12)16-9/h6-10,12-13H,2-5H2,1H3
• InChI Key: YJOYYSNWDZCBDG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈O₅
• Molecular Weight: 230.26 g/mol
• Exact Mass: 230.11542367 g/mol
• Topological Polar Surface Area (TPSA): 71.40 Ų
• XlogP: -0.80
• Atomic LogP (AlogP): -0.49
• H-Bond Acceptor: 5
• 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	+	0.8003	80.03%
Caco-2	-	0.6531	65.31%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6514	65.14%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.9374	93.74%
OATP1B3 inhibitior	+	0.9408	94.08%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8534	85.34%
P-glycoprotein inhibitior	-	0.9415	94.15%
P-glycoprotein substrate	-	0.7912	79.12%
CYP3A4 substrate	+	0.6024	60.24%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.7895	78.95%
CYP3A4 inhibition	-	0.9586	95.86%
CYP2C9 inhibition	-	0.8167	81.67%
CYP2C19 inhibition	-	0.7129	71.29%
CYP2D6 inhibition	-	0.9173	91.73%
CYP1A2 inhibition	-	0.8582	85.82%
CYP2C8 inhibition	-	0.7413	74.13%
CYP inhibitory promiscuity	-	0.8197	81.97%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5722	57.22%
Eye corrosion	-	0.9845	98.45%
Eye irritation	-	0.9458	94.58%
Skin irritation	-	0.8054	80.54%
Skin corrosion	-	0.9464	94.64%
Ames mutagenesis	-	0.6848	68.48%
Human Ether-a-go-go-Related Gene inhibition	-	0.6980	69.80%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.6199	61.99%
skin sensitisation	-	0.8722	87.22%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.7006	70.06%
Acute Oral Toxicity (c)	III	0.4623	46.23%
Estrogen receptor binding	-	0.8299	82.99%
Androgen receptor binding	-	0.6135	61.35%
Thyroid receptor binding	+	0.5856	58.56%
Glucocorticoid receptor binding	-	0.6569	65.69%
Aromatase binding	-	0.6906	69.06%
PPAR gamma	-	0.5212	52.12%
Honey bee toxicity	-	0.8467	84.67%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	-	0.8064	80.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL218	P21554	Cannabinoid CB1 receptor	96.91%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.30%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	94.53%	95.93%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	93.56%	97.47%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.96%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.31%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.13%	92.94%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.40%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.52%	94.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.05%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.90%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.36%	85.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.41%	96.77%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.17%	95.50%

Plants that contains it

• Neopicrorhiza scrophulariiflora

Cross-Links

• PubChem: 73236243
• LOTUS: LTS0202779
• wikiData: Q105349373