2-[8-[3,4-Dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxynaphthalen-1-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol

Details

• Internal ID: f12e8b15-2a81-4a50-bd6c-1a2dad3a1bed
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 2-[8-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxynaphthalen-1-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
• InChI: InChI=1S/C24H32O12/c1-31-21-14(9-25)35-23(19(29)17(21)27)33-12-7-3-5-11-6-4-8-13(16(11)12)34-24-20(30)18(28)22(32-2)15(10-26)36-24/h3-8,14-15,17-30H,9-10H2,1-2H3
• InChI Key: ARCIXFTVJZVNLB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₂O₁₂
• Molecular Weight: 512.50 g/mol
• Exact Mass: 512.18937645 g/mol
• Topological Polar Surface Area (TPSA): 177.00 Ų
• XlogP: -1.20
• Atomic LogP (AlogP): -1.49
• H-Bond Acceptor: 12
• H-Bond Donor: 6
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6245	62.45%
Caco-2	-	0.8051	80.51%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6120	61.20%
OATP2B1 inhibitior	-	0.8612	86.12%
OATP1B1 inhibitior	+	0.9491	94.91%
OATP1B3 inhibitior	+	0.9493	94.93%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8164	81.64%
P-glycoprotein inhibitior	-	0.5184	51.84%
P-glycoprotein substrate	-	0.9157	91.57%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7977	79.77%
CYP3A4 inhibition	-	0.9160	91.60%
CYP2C9 inhibition	-	0.8655	86.55%
CYP2C19 inhibition	-	0.7504	75.04%
CYP2D6 inhibition	-	0.8853	88.53%
CYP1A2 inhibition	-	0.8112	81.12%
CYP2C8 inhibition	-	0.7935	79.35%
CYP inhibitory promiscuity	-	0.6735	67.35%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5675	56.75%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.8936	89.36%
Skin irritation	-	0.8446	84.46%
Skin corrosion	-	0.9705	97.05%
Ames mutagenesis	+	0.5546	55.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.8221	82.21%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	-	0.7672	76.72%
skin sensitisation	-	0.8885	88.85%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.5371	53.71%
Acute Oral Toxicity (c)	III	0.6966	69.66%
Estrogen receptor binding	-	0.5176	51.76%
Androgen receptor binding	-	0.5659	56.59%
Thyroid receptor binding	+	0.5274	52.74%
Glucocorticoid receptor binding	-	0.5215	52.15%
Aromatase binding	+	0.5940	59.40%
PPAR gamma	+	0.5195	51.95%
Honey bee toxicity	-	0.8545	85.45%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	-	0.4656	46.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.26%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.09%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.60%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.12%	86.33%
CHEMBL2581	P07339	Cathepsin D	86.41%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	85.94%	94.73%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	81.90%	94.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.40%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.87%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.27%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162878850
• LOTUS: LTS0121228
• wikiData: Q104917233