3,4-Bis[(4-hydroxy-3-methoxycyclohexyl)methyl]oxolan-2-one

Details

• Internal ID: 7fec2ff0-4fa4-42ec-9c4c-54da02750e84
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclohexanols
• IUPAC Name: 3,4-bis[(4-hydroxy-3-methoxycyclohexyl)methyl]oxolan-2-one
• InChI: InChI=1S/C20H34O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h12-19,21-22H,3-11H2,1-2H3
• InChI Key: ARQURIMKGVUGBH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₆
• Molecular Weight: 370.50 g/mol
• Exact Mass: 370.23553880 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.91
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9590	95.90%
Caco-2	-	0.6382	63.82%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8841	88.41%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.9175	91.75%
OATP1B3 inhibitior	+	0.9254	92.54%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6792	67.92%
BSEP inhibitior	-	0.8958	89.58%
P-glycoprotein inhibitior	-	0.8131	81.31%
P-glycoprotein substrate	-	0.7528	75.28%
CYP3A4 substrate	+	0.5578	55.78%
CYP2C9 substrate	-	0.5960	59.60%
CYP2D6 substrate	-	0.8227	82.27%
CYP3A4 inhibition	-	0.7000	70.00%
CYP2C9 inhibition	-	0.8725	87.25%
CYP2C19 inhibition	-	0.8861	88.61%
CYP2D6 inhibition	-	0.9239	92.39%
CYP1A2 inhibition	-	0.8269	82.69%
CYP2C8 inhibition	-	0.9148	91.48%
CYP inhibitory promiscuity	-	0.8389	83.89%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7745	77.45%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.9052	90.52%
Skin irritation	-	0.7920	79.20%
Skin corrosion	-	0.9609	96.09%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6049	60.49%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5087	50.87%
skin sensitisation	-	0.9275	92.75%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.7398	73.98%
Acute Oral Toxicity (c)	III	0.5112	51.12%
Estrogen receptor binding	+	0.7072	70.72%
Androgen receptor binding	+	0.5824	58.24%
Thyroid receptor binding	-	0.5098	50.98%
Glucocorticoid receptor binding	+	0.5620	56.20%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.6432	64.32%
Honey bee toxicity	-	0.8380	83.80%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.8285	82.85%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.78%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.22%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.50%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.13%	91.11%
CHEMBL204	P00734	Thrombin	89.73%	96.01%
CHEMBL2581	P07339	Cathepsin D	89.64%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.97%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.95%	96.77%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.27%	97.25%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.77%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.97%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.91%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.74%	95.89%

Plants that contains it

• Wikstroemia indica

Cross-Links

• PubChem: 162952745
• LOTUS: LTS0040881
• wikiData: Q104917524