2-[3-Hydroxy-2,4-dimethoxy-6-(2-methoxyphenyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 3ab11496-f09d-4f7a-a850-d95a9ebbffac
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 2-[3-hydroxy-2,4-dimethoxy-6-(2-methoxyphenyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C21H26O10/c1-27-12-7-5-4-6-10(12)11-8-13(28-2)16(24)20(29-3)19(11)31-21-18(26)17(25)15(23)14(9-22)30-21/h4-8,14-15,17-18,21-26H,9H2,1-3H3
• InChI Key: YGNDHZPKLQTLBF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₁₀
• Molecular Weight: 438.40 g/mol
• Exact Mass: 438.15259702 g/mol
• Topological Polar Surface Area (TPSA): 147.00 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 0.26
• H-Bond Acceptor: 10
• H-Bond Donor: 5
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7280	72.80%
Caco-2	-	0.7491	74.91%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6817	68.17%
OATP2B1 inhibitior	-	0.5754	57.54%
OATP1B1 inhibitior	+	0.8220	82.20%
OATP1B3 inhibitior	+	0.9354	93.54%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.6754	67.54%
P-glycoprotein inhibitior	-	0.6860	68.60%
P-glycoprotein substrate	-	0.7993	79.93%
CYP3A4 substrate	+	0.5901	59.01%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7966	79.66%
CYP3A4 inhibition	-	0.8810	88.10%
CYP2C9 inhibition	-	0.8594	85.94%
CYP2C19 inhibition	-	0.8478	84.78%
CYP2D6 inhibition	-	0.9205	92.05%
CYP1A2 inhibition	-	0.8888	88.88%
CYP2C8 inhibition	+	0.6610	66.10%
CYP inhibitory promiscuity	-	0.5826	58.26%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6995	69.95%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.8997	89.97%
Skin irritation	-	0.8713	87.13%
Skin corrosion	-	0.9623	96.23%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7332	73.32%
Micronuclear	+	0.5859	58.59%
Hepatotoxicity	-	0.7375	73.75%
skin sensitisation	-	0.9225	92.25%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.7027	70.27%
Acute Oral Toxicity (c)	III	0.7433	74.33%
Estrogen receptor binding	+	0.6432	64.32%
Androgen receptor binding	-	0.4881	48.81%
Thyroid receptor binding	+	0.7183	71.83%
Glucocorticoid receptor binding	+	0.6395	63.95%
Aromatase binding	+	0.6335	63.35%
PPAR gamma	+	0.6125	61.25%
Honey bee toxicity	-	0.8304	83.04%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.7038	70.38%

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	99.18%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.42%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.46%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.89%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.56%	89.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.14%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.94%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.02%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.45%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.40%	89.00%
CHEMBL2535	P11166	Glucose transporter	84.06%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	80.59%	94.73%

Plants that contains it

• Pyracantha crenulata

Cross-Links

• PubChem: 73123548
• LOTUS: LTS0110883
• wikiData: Q105348171