Homoeriodictyol 7-O-glucoside

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	f5751e77-370d-430a-9ecc-eb1014c0b4fb
Taxonomy	Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name	(2S)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
SMILES (Canonical)	COC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O
SMILES (Isomeric)	COC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
InChI	InChI=1S/C22H24O11/c1-30-15-4-9(2-3-11(15)24)14-7-13(26)18-12(25)5-10(6-16(18)32-14)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-6,14,17,19-25,27-29H,7-8H2,1H3/t14-,17+,19+,20-,21+,22+/m0/s1
InChI Key	KZQCCKUDYVSOLC-YMTXFHFDSA-N
Popularity	6 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₂H₂₄O₁₁
Molecular Weight	464.40 g/mol
Exact Mass	464.13186158 g/mol
Topological Polar Surface Area (TPSA)	175.00 Å²
XlogP	0.60
Atomic LogP (AlogP)	-0.01
H-Bond Acceptor	11
H-Bond Donor	6
Rotatable Bonds	5

Synonyms

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14982-11-7

Homoeriodictyol 7-O-beta-D-glucoside

Homoeriodictyol 7-O-|A-D-glucoside

(2S)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one

CHEMBL1086150

SCHEMBL23951918

HY-N8218

Homoeriodictyol 7-O-??-D-glucoside

AKOS040761841

Homoeriodictyol7-O-beta-D-glucopyranoside

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4855	48.55%
Caco-2	-	0.9027	90.27%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.6190	61.90%
OATP2B1 inhibitior	-	0.7080	70.80%
OATP1B1 inhibitior	+	0.9385	93.85%
OATP1B3 inhibitior	+	0.9740	97.40%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.5572	55.72%
P-glycoprotein inhibitior	-	0.6912	69.12%
P-glycoprotein substrate	-	0.7971	79.71%
CYP3A4 substrate	+	0.6129	61.29%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8374	83.74%
CYP3A4 inhibition	-	0.9108	91.08%
CYP2C9 inhibition	-	0.9071	90.71%
CYP2C19 inhibition	-	0.9173	91.73%
CYP2D6 inhibition	-	0.9514	95.14%
CYP1A2 inhibition	-	0.9045	90.45%
CYP2C8 inhibition	+	0.4703	47.03%
CYP inhibitory promiscuity	-	0.7292	72.92%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6890	68.90%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.9102	91.02%
Skin irritation	-	0.8153	81.53%
Skin corrosion	-	0.9600	96.00%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4254	42.54%
Micronuclear	+	0.6633	66.33%
Hepatotoxicity	-	0.8250	82.50%
skin sensitisation	-	0.9373	93.73%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.4750	47.50%
Acute Oral Toxicity (c)	III	0.6624	66.24%
Estrogen receptor binding	+	0.7915	79.15%
Androgen receptor binding	-	0.6515	65.15%
Thyroid receptor binding	-	0.4877	48.77%
Glucocorticoid receptor binding	-	0.5087	50.87%
Aromatase binding	-	0.4903	49.03%
PPAR gamma	+	0.7157	71.57%
Honey bee toxicity	-	0.7378	73.78%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.7079	70.79%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	99.58%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.58%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.12%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.43%	97.09%
CHEMBL2581	P07339	Cathepsin D	93.99%	98.95%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	93.70%	96.21%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.23%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.87%	95.56%
CHEMBL4208	P20618	Proteasome component C5	91.67%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.33%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.97%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.52%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.34%	99.15%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.15%	86.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.97%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.89%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	82.35%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.11%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.77%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.38%	92.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.18%	97.14%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.