5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

Details

• Internal ID: 3706f801-3529-40b8-affc-3d09fd668ec0
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
• InChI: InChI=1S/C28H32O16/c1-39-16-4-10(2-3-12(16)30)15-7-14(32)20-13(31)5-11(6-17(20)42-15)41-28-26(38)24(36)22(34)19(44-28)9-40-27-25(37)23(35)21(33)18(8-29)43-27/h2-7,18-19,21-31,33-38H,8-9H2,1H3
• InChI Key: VBQHDIZHOUCBIA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₂O₁₆
• Molecular Weight: 624.50 g/mol
• Exact Mass: 624.16903493 g/mol
• Topological Polar Surface Area (TPSA): 255.00 Ų
• XlogP: -1.30
• Atomic LogP (AlogP): -2.12
• H-Bond Acceptor: 16
• H-Bond Donor: 9
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5457	54.57%
Caco-2	-	0.9147	91.47%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5961	59.61%
OATP2B1 inhibitior	-	0.5701	57.01%
OATP1B1 inhibitior	+	0.9252	92.52%
OATP1B3 inhibitior	+	0.9786	97.86%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6008	60.08%
P-glycoprotein inhibitior	-	0.6722	67.22%
P-glycoprotein substrate	+	0.5303	53.03%
CYP3A4 substrate	+	0.5774	57.74%
CYP2C9 substrate	-	0.8485	84.85%
CYP2D6 substrate	-	0.8501	85.01%
CYP3A4 inhibition	-	0.9437	94.37%
CYP2C9 inhibition	-	0.9060	90.60%
CYP2C19 inhibition	-	0.8926	89.26%
CYP2D6 inhibition	-	0.9515	95.15%
CYP1A2 inhibition	-	0.9150	91.50%
CYP2C8 inhibition	+	0.7582	75.82%
CYP inhibitory promiscuity	-	0.7142	71.42%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6642	66.42%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.9194	91.94%
Skin irritation	-	0.8320	83.20%
Skin corrosion	-	0.9606	96.06%
Ames mutagenesis	-	0.5492	54.92%
Human Ether-a-go-go-Related Gene inhibition	+	0.6956	69.56%
Micronuclear	+	0.6533	65.33%
Hepatotoxicity	-	0.9000	90.00%
skin sensitisation	-	0.9324	93.24%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.7686	76.86%
Acute Oral Toxicity (c)	III	0.6678	66.78%
Estrogen receptor binding	+	0.7806	78.06%
Androgen receptor binding	+	0.5296	52.96%
Thyroid receptor binding	-	0.5386	53.86%
Glucocorticoid receptor binding	-	0.4747	47.47%
Aromatase binding	+	0.5864	58.64%
PPAR gamma	+	0.7095	70.95%
Honey bee toxicity	-	0.7171	71.71%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6349	63.49%
Fish aquatic toxicity	+	0.6698	66.98%

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	99.32%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.55%	94.00%
CHEMBL2581	P07339	Cathepsin D	94.83%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.59%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.51%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.50%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.95%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	92.54%	86.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.23%	86.33%
CHEMBL220	P22303	Acetylcholinesterase	91.84%	94.45%
CHEMBL3194	P02766	Transthyretin	89.61%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.04%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.20%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.24%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.93%	99.17%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.18%	96.21%
CHEMBL1907	P15144	Aminopeptidase N	85.10%	93.31%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.87%	95.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.41%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.25%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.42%	97.36%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.76%	96.00%

Plants that contains it

• Artemisia judaica

Cross-Links

• PubChem: 163040740
• LOTUS: LTS0087103
• wikiData: Q105283431