7-[3-[4-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-phenyl-2,3-dihydrochromen-4-one

Details

• Internal ID: f9df2462-f650-4b99-a637-8a0c70f38bef
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 7-[3-[4-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-phenyl-2,3-dihydrochromen-4-one
• InChI: InChI=1S/C31H38O17/c32-9-20-22(36)23(37)24(48-29-26(39)31(41,13-44-29)12-43-28-25(38)30(40,10-33)11-42-28)27(47-20)45-15-6-16(34)21-17(35)8-18(46-19(21)7-15)14-4-2-1-3-5-14/h1-7,18,20,22-29,32-34,36-41H,8-13H2
• InChI Key: OGHKMYABKJLKTL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₃₈O₁₇
• Molecular Weight: 682.60 g/mol
• Exact Mass: 682.21089974 g/mol
• Topological Polar Surface Area (TPSA): 264.00 Ų
• XlogP: -2.10
• Atomic LogP (AlogP): -2.79
• H-Bond Acceptor: 17
• H-Bond Donor: 9
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6622	66.22%
Caco-2	-	0.8970	89.70%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.8714	87.14%
Subcellular localzation	Mitochondria	0.6721	67.21%
OATP2B1 inhibitior	-	0.8562	85.62%
OATP1B1 inhibitior	+	0.9091	90.91%
OATP1B3 inhibitior	+	0.9368	93.68%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6856	68.56%
P-glycoprotein inhibitior	+	0.5943	59.43%
P-glycoprotein substrate	-	0.5974	59.74%
CYP3A4 substrate	+	0.6835	68.35%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8457	84.57%
CYP3A4 inhibition	-	0.8530	85.30%
CYP2C9 inhibition	-	0.9230	92.30%
CYP2C19 inhibition	-	0.8294	82.94%
CYP2D6 inhibition	-	0.9000	90.00%
CYP1A2 inhibition	-	0.9163	91.63%
CYP2C8 inhibition	+	0.7124	71.24%
CYP inhibitory promiscuity	-	0.8529	85.29%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5862	58.62%
Eye corrosion	-	0.9927	99.27%
Eye irritation	-	0.9195	91.95%
Skin irritation	-	0.8146	81.46%
Skin corrosion	-	0.9568	95.68%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7982	79.82%
Micronuclear	+	0.5774	57.74%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	-	0.8779	87.79%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.5508	55.08%
Acute Oral Toxicity (c)	III	0.5035	50.35%
Estrogen receptor binding	+	0.7680	76.80%
Androgen receptor binding	+	0.6167	61.67%
Thyroid receptor binding	-	0.4890	48.90%
Glucocorticoid receptor binding	-	0.4785	47.85%
Aromatase binding	+	0.6230	62.30%
PPAR gamma	+	0.7408	74.08%
Honey bee toxicity	-	0.6616	66.16%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.8637	86.37%

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	99.80%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.49%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.05%	97.09%
CHEMBL2581	P07339	Cathepsin D	94.31%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	93.87%	95.93%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.49%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.35%	89.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	91.87%	94.23%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.54%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.74%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.94%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.75%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.73%	94.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.78%	86.92%
CHEMBL4208	P20618	Proteasome component C5	85.74%	90.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.52%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.23%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.91%	96.09%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.17%	95.71%
CHEMBL3401	O75469	Pregnane X receptor	81.29%	94.73%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	80.59%	92.67%

Plants that contains it

• Viscum angulatum
• Viscum articulatum

Cross-Links

• PubChem: 73820745
• LOTUS: LTS0139841
• wikiData: Q105191614