2-(Hydroxymethyl)-8,10-dimethoxy-3,9-dioxatricyclo[4.4.0.02,4]decan-5-ol

Details

• Internal ID: b99c0e1a-fbc9-44cf-ae84-12b621ac0e15
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: 2-(hydroxymethyl)-8,10-dimethoxy-3,9-dioxatricyclo[4.4.0.02,4]decan-5-ol
• SMILES (Canonical): COC1CC2C(C(O1)OC)C3(C(C2O)O3)CO
• SMILES (Isomeric): COC1CC2C(C(O1)OC)C3(C(C2O)O3)CO
• InChI: InChI=1S/C11H18O6/c1-14-6-3-5-7(10(15-2)16-6)11(4-12)9(17-11)8(5)13/h5-10,12-13H,3-4H2,1-2H3
• InChI Key: BVYJKUKAFKCKMT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈O₆
• Molecular Weight: 246.26 g/mol
• Exact Mass: 246.11033829 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: -1.20
• Atomic LogP (AlogP): -0.91
• H-Bond Acceptor: 6
• 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	+	0.8287	82.87%
Caco-2	-	0.6720	67.20%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6093	60.93%
OATP2B1 inhibitior	-	0.8569	85.69%
OATP1B1 inhibitior	+	0.9029	90.29%
OATP1B3 inhibitior	+	0.9139	91.39%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9619	96.19%
P-glycoprotein inhibitior	-	0.9339	93.39%
P-glycoprotein substrate	-	0.7783	77.83%
CYP3A4 substrate	+	0.5844	58.44%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7653	76.53%
CYP3A4 inhibition	-	0.9519	95.19%
CYP2C9 inhibition	-	0.8841	88.41%
CYP2C19 inhibition	-	0.8415	84.15%
CYP2D6 inhibition	-	0.9062	90.62%
CYP1A2 inhibition	-	0.8725	87.25%
CYP2C8 inhibition	-	0.8214	82.14%
CYP inhibitory promiscuity	-	0.8780	87.80%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6926	69.26%
Eye corrosion	-	0.9846	98.46%
Eye irritation	-	0.8971	89.71%
Skin irritation	-	0.8069	80.69%
Skin corrosion	-	0.9562	95.62%
Ames mutagenesis	-	0.5678	56.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.7311	73.11%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	-	0.6730	67.30%
skin sensitisation	-	0.8551	85.51%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.6212	62.12%
Acute Oral Toxicity (c)	III	0.3440	34.40%
Estrogen receptor binding	-	0.4944	49.44%
Androgen receptor binding	-	0.6606	66.06%
Thyroid receptor binding	+	0.6590	65.90%
Glucocorticoid receptor binding	-	0.6062	60.62%
Aromatase binding	-	0.5655	56.55%
PPAR gamma	+	0.5346	53.46%
Honey bee toxicity	-	0.8053	80.53%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	-	0.7335	73.35%

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	97.55%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.12%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.46%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	90.54%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.71%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.40%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.36%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.65%	96.95%
CHEMBL2996	Q05655	Protein kinase C delta	84.14%	97.79%
CHEMBL204	P00734	Thrombin	82.25%	96.01%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.06%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.67%	100.00%

Plants that contains it

• Eccremocarpus scaber

Cross-Links

• PubChem: 14486933
• LOTUS: LTS0155734
• wikiData: Q104946995