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

Details

• Internal ID: 2b8fbca0-10ce-4cfe-8660-6663d604e8a4
• 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-[3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxybenzoate
• InChI: InChI=1S/C30H36O17/c1-13(33)42-26-23(37)20(11-32)47-30(27(26)43-14(2)34)45-18-9-5-7-16(35)21(18)28(40)41-12-15-6-3-4-8-17(15)44-29-25(39)24(38)22(36)19(10-31)46-29/h3-9,19-20,22-27,29-32,35-39H,10-12H2,1-2H3
• InChI Key: PWVGJHYXOTZQHE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₆O₁₇
• Molecular Weight: 668.60 g/mol
• Exact Mass: 668.19524968 g/mol
• Topological Polar Surface Area (TPSA): 257.00 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): -1.75
• H-Bond Acceptor: 17
• H-Bond Donor: 7
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8716	87.16%
Caco-2	-	0.8762	87.62%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.6768	67.68%
OATP2B1 inhibitior	-	0.8530	85.30%
OATP1B1 inhibitior	+	0.8927	89.27%
OATP1B3 inhibitior	+	0.9441	94.41%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8383	83.83%
P-glycoprotein inhibitior	+	0.6941	69.41%
P-glycoprotein substrate	-	0.7362	73.62%
CYP3A4 substrate	+	0.6470	64.70%
CYP2C9 substrate	-	0.8071	80.71%
CYP2D6 substrate	-	0.8832	88.32%
CYP3A4 inhibition	-	0.8979	89.79%
CYP2C9 inhibition	-	0.8820	88.20%
CYP2C19 inhibition	-	0.9304	93.04%
CYP2D6 inhibition	-	0.9565	95.65%
CYP1A2 inhibition	-	0.9306	93.06%
CYP2C8 inhibition	+	0.6204	62.04%
CYP inhibitory promiscuity	-	0.8639	86.39%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.7392	73.92%
Eye corrosion	-	0.9930	99.30%
Eye irritation	-	0.9188	91.88%
Skin irritation	-	0.8877	88.77%
Skin corrosion	-	0.9611	96.11%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6512	65.12%
Micronuclear	+	0.5033	50.33%
Hepatotoxicity	-	0.7250	72.50%
skin sensitisation	-	0.9040	90.40%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.6226	62.26%
Acute Oral Toxicity (c)	III	0.7065	70.65%
Estrogen receptor binding	+	0.7954	79.54%
Androgen receptor binding	+	0.5778	57.78%
Thyroid receptor binding	-	0.4914	49.14%
Glucocorticoid receptor binding	+	0.5818	58.18%
Aromatase binding	-	0.5311	53.11%
PPAR gamma	+	0.6494	64.94%
Honey bee toxicity	-	0.7458	74.58%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.8317	83.17%

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	98.11%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.47%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.52%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.69%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.13%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.80%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.91%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.34%	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	82.77%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.46%	95.50%

Plants that contains it

• Viburnum cylindricum

Cross-Links

• PubChem: 163083526
• LOTUS: LTS0272159
• wikiData: Q105216014