Euryanoside

Details

• Internal ID: d05a674e-7172-4c38-9b27-998e52509311
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=CC4=C3C(=O)C=C(O4)C5=CC=C(C=C5)O)O)COC(=O)C)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=CC4=C3C(=O)C=C(O4)C5=CC=C(C=C5)O)O)COC(=O)C)O)O)O)O)O
• InChI: InChI=1S/C29H32O15/c1-11-22(34)24(36)26(38)28(40-11)44-27-25(37)23(35)20(10-39-12(2)30)43-29(27)42-19-8-15(32)7-18-21(19)16(33)9-17(41-18)13-3-5-14(31)6-4-13/h3-9,11,20,22-29,31-32,34-38H,10H2,1-2H3/t11-,20+,22-,23+,24+,25-,26+,27+,28-,29+/m0/s1
• InChI Key: XWKQNYZOJMXAQE-LUPQTMGSSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₂O₁₅
• Molecular Weight: 620.60 g/mol
• Exact Mass: 620.17412031 g/mol
• Topological Polar Surface Area (TPSA): 231.00 Ų
• XlogP: -0.80
• Atomic LogP (AlogP): -0.53
• H-Bond Acceptor: 15
• H-Bond Donor: 7
• Rotatable Bonds: 7

Synonyms

• MLS002472962
• CHEMBL1702895
• HMS2205O11
• AKOS040736086
• SMR001397069

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4600	46.00%
Caco-2	-	0.9091	90.91%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.8571	85.71%
Subcellular localzation	Mitochondria	0.7214	72.14%
OATP2B1 inhibitior	-	0.7096	70.96%
OATP1B1 inhibitior	+	0.8556	85.56%
OATP1B3 inhibitior	+	0.9275	92.75%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6693	66.93%
P-glycoprotein inhibitior	-	0.5879	58.79%
P-glycoprotein substrate	+	0.5216	52.16%
CYP3A4 substrate	+	0.6582	65.82%
CYP2C9 substrate	-	0.6342	63.42%
CYP2D6 substrate	-	0.8733	87.33%
CYP3A4 inhibition	-	0.9249	92.49%
CYP2C9 inhibition	-	0.9397	93.97%
CYP2C19 inhibition	-	0.9578	95.78%
CYP2D6 inhibition	-	0.9568	95.68%
CYP1A2 inhibition	-	0.9362	93.62%
CYP2C8 inhibition	+	0.7293	72.93%
CYP inhibitory promiscuity	-	0.8460	84.60%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7058	70.58%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.9201	92.01%
Skin irritation	-	0.8274	82.74%
Skin corrosion	-	0.9551	95.51%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5156	51.56%
Micronuclear	+	0.5792	57.92%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	-	0.9412	94.12%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.8713	87.13%
Acute Oral Toxicity (c)	III	0.6421	64.21%
Estrogen receptor binding	+	0.8503	85.03%
Androgen receptor binding	+	0.6632	66.32%
Thyroid receptor binding	+	0.5915	59.15%
Glucocorticoid receptor binding	+	0.6477	64.77%
Aromatase binding	+	0.6161	61.61%
PPAR gamma	+	0.7271	72.71%
Honey bee toxicity	-	0.7047	70.47%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6550	65.50%
Fish aquatic toxicity	+	0.9589	95.89%

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	99.02%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.13%	89.00%
CHEMBL2581	P07339	Cathepsin D	96.84%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	96.52%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.04%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.00%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.29%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	90.84%	94.73%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	89.30%	95.78%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.35%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.60%	97.36%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.58%	99.17%
CHEMBL3194	P02766	Transthyretin	87.37%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.90%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.22%	86.92%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	82.11%	95.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.86%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.51%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.50%	90.71%

Plants that contains it

• Eurya japonica
• Eurya tigang

Cross-Links

• PubChem: 24763247
• LOTUS: LTS0235900
• wikiData: Q104401863