(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(7-hydroxy-6,8-dimethoxydibenzofuran-3-yl)oxyoxan-2-yl]methoxy]oxane-3,4,5-triol

Details

• Internal ID: 68d22031-4fd6-440a-9930-4e92adcf9e34
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(7-hydroxy-6,8-dimethoxydibenzofuran-3-yl)oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
• InChI: InChI=1S/C26H32O14/c1-9-16(27)19(30)21(32)25(37-9)36-8-15-17(28)20(31)22(33)26(40-15)38-10-4-5-11-12-7-14(34-2)18(29)24(35-3)23(12)39-13(11)6-10/h4-7,9,15-17,19-22,25-33H,8H2,1-3H3/t9-,15+,16-,17+,19+,20-,21+,22+,25+,26+/m0/s1
• InChI Key: MQVJSOHNEOWXSU-WQQNYHDMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₂O₁₄
• Molecular Weight: 568.50 g/mol
• Exact Mass: 568.17920569 g/mol
• Topological Polar Surface Area (TPSA): 210.00 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -0.66
• H-Bond Acceptor: 14
• H-Bond Donor: 7
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5000	50.00%
Caco-2	-	0.8725	87.25%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6276	62.76%
OATP2B1 inhibitior	-	0.8538	85.38%
OATP1B1 inhibitior	+	0.8551	85.51%
OATP1B3 inhibitior	+	0.9409	94.09%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.5616	56.16%
P-glycoprotein inhibitior	-	0.6158	61.58%
P-glycoprotein substrate	+	0.5396	53.96%
CYP3A4 substrate	+	0.6152	61.52%
CYP2C9 substrate	-	0.8140	81.40%
CYP2D6 substrate	-	0.7895	78.95%
CYP3A4 inhibition	-	0.8775	87.75%
CYP2C9 inhibition	-	0.8055	80.55%
CYP2C19 inhibition	-	0.7322	73.22%
CYP2D6 inhibition	-	0.8156	81.56%
CYP1A2 inhibition	-	0.7654	76.54%
CYP2C8 inhibition	+	0.7272	72.72%
CYP inhibitory promiscuity	-	0.5214	52.14%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5305	53.05%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9327	93.27%
Skin irritation	-	0.8371	83.71%
Skin corrosion	-	0.9576	95.76%
Ames mutagenesis	-	0.5637	56.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.6972	69.72%
Micronuclear	+	0.6618	66.18%
Hepatotoxicity	-	0.7375	73.75%
skin sensitisation	-	0.8834	88.34%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.9838	98.38%
Acute Oral Toxicity (c)	III	0.6959	69.59%
Estrogen receptor binding	+	0.7804	78.04%
Androgen receptor binding	-	0.5129	51.29%
Thyroid receptor binding	+	0.5842	58.42%
Glucocorticoid receptor binding	+	0.6318	63.18%
Aromatase binding	+	0.6800	68.00%
PPAR gamma	+	0.7057	70.57%
Honey bee toxicity	-	0.8198	81.98%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5151	51.51%
Fish aquatic toxicity	+	0.8084	80.84%

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	99.80%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.39%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.31%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.09%	89.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	93.20%	89.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.82%	86.33%
CHEMBL1907	P15144	Aminopeptidase N	90.18%	93.31%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.95%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.64%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.98%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.85%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.08%	92.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.16%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.88%	95.89%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	85.41%	94.03%
CHEMBL2581	P07339	Cathepsin D	84.57%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.47%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.96%	97.36%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.70%	99.15%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.12%	95.89%
CHEMBL4208	P20618	Proteasome component C5	82.12%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.61%	94.45%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.52%	83.57%

Plants that contains it

• Pyracantha crenulata

Cross-Links

• PubChem: 24866935
• LOTUS: LTS0053271
• wikiData: Q105170301