2-(2,6-Dihydroxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: bd803cc9-63e8-4d9e-a14c-1c363cb3f20a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 2-(2,6-dihydroxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C12H16O7/c13-4-7-9(16)10(17)11(18)12(19-7)8-5(14)2-1-3-6(8)15/h1-3,7,9-18H,4H2
• InChI Key: VADGTXQGLXHNFX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₇
• Molecular Weight: 272.25 g/mol
• Exact Mass: 272.08960285 g/mol
• Topological Polar Surface Area (TPSA): 131.00 Ų
• XlogP: -1.20
• Atomic LogP (AlogP): -1.39
• H-Bond Acceptor: 7
• H-Bond Donor: 6
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5945	59.45%
Caco-2	-	0.9261	92.61%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6198	61.98%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8728	87.28%
OATP1B3 inhibitior	+	0.9656	96.56%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9865	98.65%
P-glycoprotein inhibitior	-	0.9504	95.04%
P-glycoprotein substrate	-	0.9662	96.62%
CYP3A4 substrate	-	0.6481	64.81%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7388	73.88%
CYP3A4 inhibition	-	0.8196	81.96%
CYP2C9 inhibition	-	0.8461	84.61%
CYP2C19 inhibition	-	0.8744	87.44%
CYP2D6 inhibition	-	0.9373	93.73%
CYP1A2 inhibition	-	0.9034	90.34%
CYP2C8 inhibition	-	0.8590	85.90%
CYP inhibitory promiscuity	-	0.5731	57.31%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6767	67.67%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.6108	61.08%
Skin irritation	-	0.7914	79.14%
Skin corrosion	-	0.9418	94.18%
Ames mutagenesis	+	0.5764	57.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.6548	65.48%
Micronuclear	+	0.5018	50.18%
Hepatotoxicity	-	0.7824	78.24%
skin sensitisation	-	0.7394	73.94%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.5753	57.53%
Acute Oral Toxicity (c)	III	0.5910	59.10%
Estrogen receptor binding	-	0.7722	77.22%
Androgen receptor binding	-	0.5918	59.18%
Thyroid receptor binding	-	0.5480	54.80%
Glucocorticoid receptor binding	-	0.6860	68.60%
Aromatase binding	-	0.8025	80.25%
PPAR gamma	+	0.5918	59.18%
Honey bee toxicity	-	0.9407	94.07%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	-	0.5619	56.19%

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	96.79%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.54%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.85%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	88.63%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	88.60%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.75%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.22%	97.09%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	80.74%	88.00%

Plants that contains it

• Pterocarpus marsupium

Cross-Links

• PubChem: 76010617
• LOTUS: LTS0198945
• wikiData: Q105282648