Isoetin 2'-xyloside

Details

• Internal ID: c845d202-6020-4543-b01a-ff80ce759a72
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones
• IUPAC Name: 2-[4,5-dihydroxy-2-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one
• InChI: InChI=1S/C20H18O11/c21-7-1-11(24)17-12(25)5-14(30-16(17)2-7)8-3-9(22)10(23)4-15(8)31-20-19(28)18(27)13(26)6-29-20/h1-5,13,18-24,26-28H,6H2/t13-,18+,19?,20+/m1/s1
• InChI Key: KDJLAZUNMUDLGA-NULQBSDYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₈O₁₁
• Molecular Weight: 434.30 g/mol
• Exact Mass: 434.08491139 g/mol
• Topological Polar Surface Area (TPSA): 186.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.10
• H-Bond Acceptor: 11
• H-Bond Donor: 7
• Rotatable Bonds: 3

Synonyms

• LMPK12110883

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6780	67.80%
Caco-2	-	0.8883	88.83%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5933	59.33%
OATP2B1 inhibitior	+	0.5951	59.51%
OATP1B1 inhibitior	+	0.9174	91.74%
OATP1B3 inhibitior	+	0.7973	79.73%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5398	53.98%
P-glycoprotein inhibitior	-	0.7401	74.01%
P-glycoprotein substrate	-	0.6298	62.98%
CYP3A4 substrate	+	0.6216	62.16%
CYP2C9 substrate	-	0.6831	68.31%
CYP2D6 substrate	-	0.8574	85.74%
CYP3A4 inhibition	-	0.9103	91.03%
CYP2C9 inhibition	-	0.9494	94.94%
CYP2C19 inhibition	-	0.9283	92.83%
CYP2D6 inhibition	-	0.9097	90.97%
CYP1A2 inhibition	-	0.9062	90.62%
CYP2C8 inhibition	+	0.5371	53.71%
CYP inhibitory promiscuity	-	0.9169	91.69%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6637	66.37%
Eye corrosion	-	0.9932	99.32%
Eye irritation	-	0.7812	78.12%
Skin irritation	-	0.7662	76.62%
Skin corrosion	-	0.9600	96.00%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6268	62.68%
Micronuclear	+	0.7833	78.33%
Hepatotoxicity	-	0.7198	71.98%
skin sensitisation	-	0.8965	89.65%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.8645	86.45%
Acute Oral Toxicity (c)	III	0.4631	46.31%
Estrogen receptor binding	+	0.7843	78.43%
Androgen receptor binding	+	0.6824	68.24%
Thyroid receptor binding	-	0.5372	53.72%
Glucocorticoid receptor binding	+	0.6841	68.41%
Aromatase binding	+	0.5598	55.98%
PPAR gamma	+	0.7010	70.10%
Honey bee toxicity	-	0.6061	60.61%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6549	65.49%
Fish aquatic toxicity	+	0.8495	84.95%

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	99.28%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.46%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	96.12%	91.49%
CHEMBL3194	P02766	Transthyretin	95.78%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.63%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.30%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.10%	90.71%
CHEMBL2581	P07339	Cathepsin D	89.97%	98.95%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.66%	96.21%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.01%	95.78%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.26%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.74%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.45%	100.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.17%	99.15%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.54%	95.89%
CHEMBL2535	P11166	Glucose transporter	80.37%	98.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.27%	92.94%

Plants that contains it

• Hypochaeris maculata

Cross-Links

• PubChem: 44258284
• LOTUS: LTS0165340
• wikiData: Q104397944