[2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-(3-hydroxyphenyl)methanone

Details

• Internal ID: 81d46b0f-ecb7-4625-b444-a5f29c6541b6
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-(3-hydroxyphenyl)methanone
• InChI: InChI=1S/C19H20O10/c20-7-13-16(25)17(26)18(27)19(29-13)28-10-5-11(22)14(12(23)6-10)15(24)8-2-1-3-9(21)4-8/h1-6,13,16-23,25-27H,7H2/t13-,16-,17+,18-,19-/m1/s1
• InChI Key: MZBNRTXRGGAMAM-LQDZTQBFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₁₀
• Molecular Weight: 408.40 g/mol
• Exact Mass: 408.10564683 g/mol
• Topological Polar Surface Area (TPSA): 177.00 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): -0.79
• H-Bond Acceptor: 10
• H-Bond Donor: 7
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7283	72.83%
Caco-2	-	0.9264	92.64%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.6547	65.47%
OATP2B1 inhibitior	+	0.5835	58.35%
OATP1B1 inhibitior	+	0.9306	93.06%
OATP1B3 inhibitior	+	0.8862	88.62%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.5925	59.25%
P-glycoprotein inhibitior	-	0.8465	84.65%
P-glycoprotein substrate	-	0.9194	91.94%
CYP3A4 substrate	+	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8550	85.50%
CYP3A4 inhibition	-	0.8778	87.78%
CYP2C9 inhibition	-	0.8645	86.45%
CYP2C19 inhibition	-	0.9316	93.16%
CYP2D6 inhibition	-	0.9398	93.98%
CYP1A2 inhibition	-	0.9387	93.87%
CYP2C8 inhibition	+	0.5560	55.60%
CYP inhibitory promiscuity	-	0.7465	74.65%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7410	74.10%
Eye corrosion	-	0.9940	99.40%
Eye irritation	-	0.7898	78.98%
Skin irritation	-	0.8267	82.67%
Skin corrosion	-	0.9727	97.27%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5386	53.86%
Micronuclear	+	0.5533	55.33%
Hepatotoxicity	-	0.8226	82.26%
skin sensitisation	-	0.8379	83.79%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.6891	68.91%
Acute Oral Toxicity (c)	III	0.6875	68.75%
Estrogen receptor binding	+	0.7319	73.19%
Androgen receptor binding	-	0.5663	56.63%
Thyroid receptor binding	+	0.6417	64.17%
Glucocorticoid receptor binding	+	0.5914	59.14%
Aromatase binding	+	0.7265	72.65%
PPAR gamma	+	0.7995	79.95%
Honey bee toxicity	-	0.8556	85.56%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.7927	79.27%

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	97.44%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	92.22%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.59%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.07%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.86%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.65%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	86.22%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.48%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.89%	94.00%
CHEMBL2581	P07339	Cathepsin D	84.03%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.66%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.36%	99.15%
CHEMBL3194	P02766	Transthyretin	82.26%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163090368
• LOTUS: LTS0115815
• wikiData: Q105175352