2-[(4-Hydroxyphenyl)methyl]oxane-2,3,4,5-tetrol

Details

• Internal ID: 18db8c73-d7bb-4325-8789-c829a41ca8e7
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
• IUPAC Name: 2-[(4-hydroxyphenyl)methyl]oxane-2,3,4,5-tetrol
• InChI: InChI=1S/C12H16O6/c13-8-3-1-7(2-4-8)5-12(17)11(16)10(15)9(14)6-18-12/h1-4,9-11,13-17H,5-6H2
• InChI Key: GRBCBNKTEOKAFL-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): 110.00 Ų
• XlogP: -1.10
• Atomic LogP (AlogP): -1.26
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8250	82.50%
Caco-2	-	0.8153	81.53%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6935	69.35%
OATP2B1 inhibitior	-	0.8605	86.05%
OATP1B1 inhibitior	+	0.9055	90.55%
OATP1B3 inhibitior	+	0.9311	93.11%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9487	94.87%
P-glycoprotein inhibitior	-	0.9570	95.70%
P-glycoprotein substrate	-	0.7299	72.99%
CYP3A4 substrate	-	0.5208	52.08%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7752	77.52%
CYP3A4 inhibition	-	0.8801	88.01%
CYP2C9 inhibition	-	0.9167	91.67%
CYP2C19 inhibition	-	0.8981	89.81%
CYP2D6 inhibition	-	0.9286	92.86%
CYP1A2 inhibition	-	0.9525	95.25%
CYP2C8 inhibition	-	0.6530	65.30%
CYP inhibitory promiscuity	-	0.9261	92.61%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5855	58.55%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.9029	90.29%
Skin irritation	-	0.7723	77.23%
Skin corrosion	-	0.9363	93.63%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8230	82.30%
Micronuclear	-	0.5308	53.08%
Hepatotoxicity	-	0.7125	71.25%
skin sensitisation	-	0.8018	80.18%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.7803	78.03%
Acute Oral Toxicity (c)	III	0.7152	71.52%
Estrogen receptor binding	-	0.6009	60.09%
Androgen receptor binding	-	0.5992	59.92%
Thyroid receptor binding	-	0.5591	55.91%
Glucocorticoid receptor binding	-	0.6290	62.90%
Aromatase binding	-	0.5641	56.41%
PPAR gamma	+	0.6461	64.61%
Honey bee toxicity	-	0.8501	85.01%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.6951	69.51%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.21%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.49%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.41%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.55%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.16%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.89%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.75%	95.89%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	83.83%	83.10%
CHEMBL226	P30542	Adenosine A1 receptor	83.23%	95.93%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	83.02%	89.67%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.91%	85.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.59%	97.25%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	81.13%	89.44%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.98%	90.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.60%	89.00%

Plants that contains it

• Dactylorhiza hatagirea
• Gymnadenia conopsea

Cross-Links

• PubChem: 101042497
• LOTUS: LTS0219036
• wikiData: Q105015681