[5-[4,5-Dihydroxy-6-(hydroxymethyl)-2-[(5-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-phenylprop-2-enoate

Details

• Internal ID: 791d1cb2-3767-4749-91d5-0b11dfa0efdc
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [5-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(5-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-phenylprop-2-enoate
• SMILES (Canonical): C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(CO4)(COC(=O)C=CC5=CC=CC=C5)O)O)C6=CC=CC=C6
• SMILES (Isomeric): C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(CO4)(COC(=O)C=CC5=CC=CC=C5)O)O)C6=CC=CC=C6
• InChI: InChI=1S/C35H36O14/c36-16-26-29(40)30(41)31(49-34-32(42)35(43,18-45-34)17-44-27(39)12-11-19-7-3-1-4-8-19)33(48-26)46-21-13-22(37)28-23(38)15-24(47-25(28)14-21)20-9-5-2-6-10-20/h1-14,24,26,29-34,36-37,40-43H,15-18H2
• InChI Key: UKYYHWOZSNNNIL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₃₆O₁₄
• Molecular Weight: 680.60 g/mol
• Exact Mass: 680.21050582 g/mol
• Topological Polar Surface Area (TPSA): 211.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.01
• H-Bond Acceptor: 14
• H-Bond Donor: 6
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6718	67.18%
Caco-2	-	0.8887	88.87%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.8714	87.14%
Subcellular localzation	Mitochondria	0.5815	58.15%
OATP2B1 inhibitior	-	0.8482	84.82%
OATP1B1 inhibitior	+	0.8811	88.11%
OATP1B3 inhibitior	+	0.9648	96.48%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.7833	78.33%
P-glycoprotein inhibitior	+	0.6283	62.83%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.6941	69.41%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8678	86.78%
CYP3A4 inhibition	-	0.8393	83.93%
CYP2C9 inhibition	-	0.8900	89.00%
CYP2C19 inhibition	-	0.8310	83.10%
CYP2D6 inhibition	-	0.8960	89.60%
CYP1A2 inhibition	-	0.9188	91.88%
CYP2C8 inhibition	+	0.7894	78.94%
CYP inhibitory promiscuity	-	0.8150	81.50%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5483	54.83%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.9202	92.02%
Skin irritation	-	0.8074	80.74%
Skin corrosion	-	0.9411	94.11%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7629	76.29%
Micronuclear	+	0.6733	67.33%
Hepatotoxicity	-	0.6591	65.91%
skin sensitisation	-	0.8370	83.70%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.7121	71.21%
Acute Oral Toxicity (c)	III	0.5178	51.78%
Estrogen receptor binding	+	0.8253	82.53%
Androgen receptor binding	+	0.6547	65.47%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6369	63.69%
Aromatase binding	+	0.6087	60.87%
PPAR gamma	+	0.7330	73.30%
Honey bee toxicity	-	0.6624	66.24%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9253	92.53%

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	99.86%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.87%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.24%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.78%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.54%	95.56%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	94.41%	94.23%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.09%	94.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.51%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.26%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.63%	99.23%
CHEMBL2581	P07339	Cathepsin D	90.17%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.35%	96.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.01%	91.07%
CHEMBL4208	P20618	Proteasome component C5	86.98%	90.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	85.34%	89.67%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.22%	94.08%
CHEMBL226	P30542	Adenosine A1 receptor	82.90%	95.93%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.53%	99.15%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.09%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	80.94%	94.73%

Plants that contains it

• Viscum articulatum
• Viscum coloratum

Cross-Links

• PubChem: 73804164
• LOTUS: LTS0219906
• wikiData: Q105274979