[2-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Details

• Internal ID: 5e1b38d5-837c-4c26-bc18-956dfb8e4e2e
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• InChI: InChI=1S/C31H28O14/c1-41-20-10-14(2-8-18(20)35)3-9-23(37)44-30-27(40)25(38)22(13-32)43-31(30)45-29-26(39)24-19(36)11-17(34)12-21(24)42-28(29)15-4-6-16(33)7-5-15/h2-12,22,25,27,30-36,38,40H,13H2,1H3
• InChI Key: VYACPVZATIQUMA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₂₈O₁₄
• Molecular Weight: 624.50 g/mol
• Exact Mass: 624.14790556 g/mol
• Topological Polar Surface Area (TPSA): 222.00 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 1.73
• H-Bond Acceptor: 14
• H-Bond Donor: 7
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5425	54.25%
Caco-2	-	0.9100	91.00%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.5338	53.38%
OATP2B1 inhibitior	-	0.7021	70.21%
OATP1B1 inhibitior	+	0.8539	85.39%
OATP1B3 inhibitior	+	0.9862	98.62%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8782	87.82%
P-glycoprotein inhibitior	+	0.7247	72.47%
P-glycoprotein substrate	+	0.5346	53.46%
CYP3A4 substrate	+	0.6841	68.41%
CYP2C9 substrate	-	0.8144	81.44%
CYP2D6 substrate	-	0.8660	86.60%
CYP3A4 inhibition	-	0.8860	88.60%
CYP2C9 inhibition	-	0.8507	85.07%
CYP2C19 inhibition	-	0.8914	89.14%
CYP2D6 inhibition	-	0.9448	94.48%
CYP1A2 inhibition	-	0.9210	92.10%
CYP2C8 inhibition	+	0.9000	90.00%
CYP inhibitory promiscuity	-	0.7641	76.41%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6567	65.67%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.9037	90.37%
Skin irritation	-	0.8218	82.18%
Skin corrosion	-	0.9499	94.99%
Ames mutagenesis	-	0.5565	55.65%
Human Ether-a-go-go-Related Gene inhibition	+	0.7798	77.98%
Micronuclear	+	0.6633	66.33%
Hepatotoxicity	-	0.7125	71.25%
skin sensitisation	-	0.9054	90.54%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.9536	95.36%
Acute Oral Toxicity (c)	III	0.5720	57.20%
Estrogen receptor binding	+	0.7862	78.62%
Androgen receptor binding	+	0.7750	77.50%
Thyroid receptor binding	+	0.5439	54.39%
Glucocorticoid receptor binding	+	0.7188	71.88%
Aromatase binding	-	0.5342	53.42%
PPAR gamma	+	0.6860	68.60%
Honey bee toxicity	-	0.7272	72.72%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.8948	89.48%

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	99.71%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.65%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.20%	86.33%
CHEMBL3194	P02766	Transthyretin	96.62%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.50%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.84%	96.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	94.71%	95.64%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.45%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.90%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.59%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.24%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.94%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	87.60%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	87.04%	91.49%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.52%	86.92%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.87%	94.00%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	85.72%	97.03%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.76%	99.15%
CHEMBL4208	P20618	Proteasome component C5	84.34%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.48%	97.09%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.72%	95.78%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	82.07%	80.78%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.88%	95.89%
CHEMBL242	Q92731	Estrogen receptor beta	80.99%	98.35%

Plants that contains it

• Allium triquetrum

Cross-Links

• PubChem: 73834160
• LOTUS: LTS0060963
• wikiData: Q105298862