(2S,3R,4S,5S,6R)-2-[2-[(2S)-7-hydroxy-8-(2-hydroxyethyl)-3,4-dihydro-2H-chromen-2-yl]-5-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 96b9cb74-d807-4d69-8f96-16bbe945c4ed
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 4-O-methylated flavonoids
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[2-[(2S)-7-hydroxy-8-(2-hydroxyethyl)-3,4-dihydro-2H-chromen-2-yl]-5-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C24H30O10/c1-31-13-4-5-15(17-7-3-12-2-6-16(27)14(8-9-25)23(12)32-17)18(10-13)33-24-22(30)21(29)20(28)19(11-26)34-24/h2,4-6,10,17,19-22,24-30H,3,7-9,11H2,1H3/t17-,19+,20+,21-,22+,24+/m0/s1
• InChI Key: IEZGCKDRCQFGIH-QCZHZLPESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₀O₁₀
• Molecular Weight: 478.50 g/mol
• Exact Mass: 478.18389715 g/mol
• Topological Polar Surface Area (TPSA): 158.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.18
• H-Bond Acceptor: 10
• H-Bond Donor: 6
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5645	56.45%
Caco-2	-	0.8218	82.18%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6563	65.63%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.8712	87.12%
OATP1B3 inhibitior	+	0.9631	96.31%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7884	78.84%
P-glycoprotein inhibitior	-	0.5562	55.62%
P-glycoprotein substrate	-	0.6036	60.36%
CYP3A4 substrate	+	0.6651	66.51%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7447	74.47%
CYP3A4 inhibition	-	0.9588	95.88%
CYP2C9 inhibition	-	0.9045	90.45%
CYP2C19 inhibition	-	0.8565	85.65%
CYP2D6 inhibition	-	0.8919	89.19%
CYP1A2 inhibition	-	0.8260	82.60%
CYP2C8 inhibition	+	0.6794	67.94%
CYP inhibitory promiscuity	-	0.8846	88.46%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6655	66.55%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.9276	92.76%
Skin irritation	-	0.8187	81.87%
Skin corrosion	-	0.9576	95.76%
Ames mutagenesis	-	0.6140	61.40%
Human Ether-a-go-go-Related Gene inhibition	+	0.7683	76.83%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	-	0.8052	80.52%
skin sensitisation	-	0.9115	91.15%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.8549	85.49%
Acute Oral Toxicity (c)	III	0.6842	68.42%
Estrogen receptor binding	+	0.8336	83.36%
Androgen receptor binding	+	0.6294	62.94%
Thyroid receptor binding	+	0.6107	61.07%
Glucocorticoid receptor binding	+	0.5624	56.24%
Aromatase binding	+	0.5526	55.26%
PPAR gamma	+	0.5953	59.53%
Honey bee toxicity	-	0.8086	80.86%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6649	66.49%
Fish aquatic toxicity	-	0.4869	48.69%

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	99.52%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.20%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.49%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	94.30%	83.82%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.93%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	93.19%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.78%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.60%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.01%	99.17%
CHEMBL220	P22303	Acetylcholinesterase	91.73%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.01%	92.94%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.75%	92.62%
CHEMBL4581	P52732	Kinesin-like protein 1	89.05%	93.18%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	87.25%	91.03%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.14%	94.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.74%	86.92%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.09%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.99%	86.33%
CHEMBL4208	P20618	Proteasome component C5	85.79%	90.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.50%	95.78%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.96%	89.05%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	84.81%	91.79%
CHEMBL2581	P07339	Cathepsin D	83.37%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.24%	95.89%

Plants that contains it

• Morus wittiorum

Cross-Links

• PubChem: 53349843
• LOTUS: LTS0252646
• wikiData: Q105112049