Phenyl-[2,4,6-trihydroxy-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]methanone

Details

• Internal ID: 5e02b9a8-34e9-4a68-9f43-68630232915d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: phenyl-[2,4,6-trihydroxy-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]methanone
• InChI: InChI=1S/C25H30O16/c26-6-9-13(29)17(33)19(35)24(38-9)40-22-15(31)11(12(28)8-4-2-1-3-5-8)16(32)23(21(22)37)41-25-20(36)18(34)14(30)10(7-27)39-25/h1-5,9-10,13-14,17-20,24-27,29-37H,6-7H2
• InChI Key: ZQFVEAMZBAVHHV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₀O₁₆
• Molecular Weight: 586.50 g/mol
• Exact Mass: 586.15338487 g/mol
• Topological Polar Surface Area (TPSA): 277.00 Ų
• XlogP: -1.60
• Atomic LogP (AlogP): -3.61
• H-Bond Acceptor: 16
• H-Bond Donor: 11
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8386	83.86%
Caco-2	-	0.9198	91.98%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6354	63.54%
OATP2B1 inhibitior	-	0.5593	55.93%
OATP1B1 inhibitior	+	0.8584	85.84%
OATP1B3 inhibitior	+	0.9341	93.41%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.5364	53.64%
P-glycoprotein inhibitior	-	0.5648	56.48%
P-glycoprotein substrate	-	0.9524	95.24%
CYP3A4 substrate	-	0.5408	54.08%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8550	85.50%
CYP3A4 inhibition	-	0.9196	91.96%
CYP2C9 inhibition	-	0.9083	90.83%
CYP2C19 inhibition	-	0.9302	93.02%
CYP2D6 inhibition	-	0.9356	93.56%
CYP1A2 inhibition	-	0.9504	95.04%
CYP2C8 inhibition	+	0.4938	49.38%
CYP inhibitory promiscuity	-	0.7973	79.73%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6973	69.73%
Eye corrosion	-	0.9940	99.40%
Eye irritation	-	0.8400	84.00%
Skin irritation	-	0.8527	85.27%
Skin corrosion	-	0.9727	97.27%
Ames mutagenesis	-	0.6870	68.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6460	64.60%
Micronuclear	+	0.5033	50.33%
Hepatotoxicity	-	0.7569	75.69%
skin sensitisation	-	0.8639	86.39%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.7477	74.77%
Acute Oral Toxicity (c)	III	0.5617	56.17%
Estrogen receptor binding	+	0.7348	73.48%
Androgen receptor binding	-	0.5392	53.92%
Thyroid receptor binding	+	0.5457	54.57%
Glucocorticoid receptor binding	-	0.5380	53.80%
Aromatase binding	+	0.6679	66.79%
PPAR gamma	+	0.6851	68.51%
Honey bee toxicity	-	0.9198	91.98%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6555	65.55%
Fish aquatic toxicity	+	0.7180	71.80%

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	97.48%	91.11%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	89.76%	94.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.01%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.81%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.52%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.92%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	84.52%	94.73%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.05%	94.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.38%	95.50%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.39%	89.67%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.94%	96.00%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.30%	96.37%

Plants that contains it

• Polygala karensium

Cross-Links

• PubChem: 163027664
• LOTUS: LTS0155690
• wikiData: Q105381441