[2-[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxybenzoate

Details

• Internal ID: 5015b261-7034-4f28-8ce9-732412879c91
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxybenzoate
• InChI: InChI=1S/C28H34O16/c1-12(31)40-25-23(36)21(34)18(10-30)44-28(25)42-16-8-4-6-14(32)19(16)26(38)39-11-13-5-2-3-7-15(13)41-27-24(37)22(35)20(33)17(9-29)43-27/h2-8,17-18,20-25,27-30,32-37H,9-11H2,1H3
• InChI Key: KGTNCRZRVRKNMY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₄O₁₆
• Molecular Weight: 626.60 g/mol
• Exact Mass: 626.18468499 g/mol
• Topological Polar Surface Area (TPSA): 251.00 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): -2.32
• H-Bond Acceptor: 16
• H-Bond Donor: 8
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8753	87.53%
Caco-2	-	0.8924	89.24%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.6713	67.13%
OATP2B1 inhibitior	-	0.8456	84.56%
OATP1B1 inhibitior	+	0.8973	89.73%
OATP1B3 inhibitior	+	0.9526	95.26%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.7545	75.45%
P-glycoprotein inhibitior	+	0.5874	58.74%
P-glycoprotein substrate	-	0.7464	74.64%
CYP3A4 substrate	+	0.6455	64.55%
CYP2C9 substrate	-	0.8071	80.71%
CYP2D6 substrate	-	0.8832	88.32%
CYP3A4 inhibition	-	0.9269	92.69%
CYP2C9 inhibition	-	0.8871	88.71%
CYP2C19 inhibition	-	0.9343	93.43%
CYP2D6 inhibition	-	0.9584	95.84%
CYP1A2 inhibition	-	0.9376	93.76%
CYP2C8 inhibition	+	0.5697	56.97%
CYP inhibitory promiscuity	-	0.8647	86.47%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.7051	70.51%
Eye corrosion	-	0.9935	99.35%
Eye irritation	-	0.9178	91.78%
Skin irritation	-	0.8804	88.04%
Skin corrosion	-	0.9583	95.83%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3619	36.19%
Micronuclear	+	0.5133	51.33%
Hepatotoxicity	-	0.7625	76.25%
skin sensitisation	-	0.9061	90.61%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.5274	52.74%
Acute Oral Toxicity (c)	III	0.6707	67.07%
Estrogen receptor binding	+	0.8125	81.25%
Androgen receptor binding	+	0.5557	55.57%
Thyroid receptor binding	-	0.5051	50.51%
Glucocorticoid receptor binding	+	0.5590	55.90%
Aromatase binding	-	0.5388	53.88%
PPAR gamma	+	0.6809	68.09%
Honey bee toxicity	-	0.7525	75.25%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.7973	79.73%

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	97.78%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.47%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.15%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.82%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.08%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.80%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.52%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.30%	99.17%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	85.43%	82.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.26%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.49%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.46%	95.50%

Plants that contains it

• Viburnum cylindricum

Cross-Links

• PubChem: 162871725
• LOTUS: LTS0160254
• wikiData: Q105140971