10-Hydroxy-4-methoxy-4,11-dimethyl-3,6-dioxatricyclo[5.3.1.01,5]undecane-2,9-dione

Details

• Internal ID: 0f1c5247-6284-41b2-acdc-3b3a08e20af1
• Taxonomy: Organoheterocyclic compounds > Furofurans
• IUPAC Name: 10-hydroxy-4-methoxy-4,11-dimethyl-3,6-dioxatricyclo[5.3.1.01,5]undecane-2,9-dione
• InChI: InChI=1S/C12H16O6/c1-5-7-4-6(13)8(14)12(5)9(17-7)11(2,16-3)18-10(12)15/h5,7-9,14H,4H2,1-3H3
• InChI Key: NURINWLNSWNTQS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₆
• Molecular Weight: 256.25 g/mol
• Exact Mass: 256.09468823 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): -0.37
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9688	96.88%
Caco-2	-	0.6934	69.34%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6485	64.85%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.9169	91.69%
OATP1B3 inhibitior	+	0.8572	85.72%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9362	93.62%
P-glycoprotein inhibitior	-	0.8437	84.37%
P-glycoprotein substrate	-	0.8401	84.01%
CYP3A4 substrate	+	0.5927	59.27%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8510	85.10%
CYP3A4 inhibition	-	0.8123	81.23%
CYP2C9 inhibition	-	0.9669	96.69%
CYP2C19 inhibition	-	0.9450	94.50%
CYP2D6 inhibition	-	0.9613	96.13%
CYP1A2 inhibition	-	0.9431	94.31%
CYP2C8 inhibition	-	0.8941	89.41%
CYP inhibitory promiscuity	-	0.9842	98.42%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5247	52.47%
Eye corrosion	-	0.9669	96.69%
Eye irritation	-	0.8713	87.13%
Skin irritation	-	0.7426	74.26%
Skin corrosion	-	0.8487	84.87%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6917	69.17%
Micronuclear	-	0.6341	63.41%
Hepatotoxicity	+	0.6458	64.58%
skin sensitisation	-	0.8373	83.73%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.7840	78.40%
Acute Oral Toxicity (c)	III	0.4341	43.41%
Estrogen receptor binding	+	0.6772	67.72%
Androgen receptor binding	+	0.5646	56.46%
Thyroid receptor binding	+	0.5583	55.83%
Glucocorticoid receptor binding	-	0.6594	65.94%
Aromatase binding	-	0.7483	74.83%
PPAR gamma	-	0.6797	67.97%
Honey bee toxicity	-	0.8451	84.51%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	-	0.3868	38.68%

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	95.42%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.79%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.29%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.66%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.43%	94.45%
CHEMBL2581	P07339	Cathepsin D	85.30%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.39%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.26%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.79%	92.94%
CHEMBL3401	O75469	Pregnane X receptor	81.52%	94.73%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.90%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.83%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163065164
• LOTUS: LTS0251130
• wikiData: Q104180036