[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl (E)-but-2-enoate

Details

• Internal ID: 2cc42308-63d4-4ef7-96ea-5b75e5ba663c
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl (E)-but-2-enoate
• InChI: InChI=1S/C25H24O11/c1-2-3-20(29)33-11-19-22(30)23(31)24(32)25(36-19)34-14-8-15(27)21-16(28)10-17(35-18(21)9-14)12-4-6-13(26)7-5-12/h2-10,19,22-27,30-32H,11H2,1H3/b3-2+/t19-,22-,23+,24-,25-/m1/s1
• InChI Key: CWIZJGIOHRXGPF-WSUCEEDKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₄O₁₁
• Molecular Weight: 500.40 g/mol
• Exact Mass: 500.13186158 g/mol
• Topological Polar Surface Area (TPSA): 172.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.18
• H-Bond Acceptor: 11
• H-Bond Donor: 5
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5478	54.78%
Caco-2	-	0.8677	86.77%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7128	71.28%
OATP2B1 inhibitior	-	0.5490	54.90%
OATP1B1 inhibitior	+	0.9106	91.06%
OATP1B3 inhibitior	+	0.9728	97.28%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7705	77.05%
P-glycoprotein inhibitior	-	0.4893	48.93%
P-glycoprotein substrate	-	0.6894	68.94%
CYP3A4 substrate	+	0.6279	62.79%
CYP2C9 substrate	-	0.8189	81.89%
CYP2D6 substrate	-	0.8775	87.75%
CYP3A4 inhibition	-	0.9364	93.64%
CYP2C9 inhibition	-	0.8816	88.16%
CYP2C19 inhibition	-	0.9193	91.93%
CYP2D6 inhibition	-	0.9519	95.19%
CYP1A2 inhibition	-	0.9351	93.51%
CYP2C8 inhibition	+	0.7712	77.12%
CYP inhibitory promiscuity	-	0.7400	74.00%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5811	58.11%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.9055	90.55%
Skin irritation	-	0.8174	81.74%
Skin corrosion	-	0.9507	95.07%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4186	41.86%
Micronuclear	+	0.7092	70.92%
Hepatotoxicity	-	0.8625	86.25%
skin sensitisation	-	0.9106	91.06%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.9094	90.94%
Acute Oral Toxicity (c)	III	0.5821	58.21%
Estrogen receptor binding	+	0.7724	77.24%
Androgen receptor binding	+	0.7534	75.34%
Thyroid receptor binding	-	0.5221	52.21%
Glucocorticoid receptor binding	+	0.7095	70.95%
Aromatase binding	+	0.5461	54.61%
PPAR gamma	+	0.7726	77.26%
Honey bee toxicity	-	0.7395	73.95%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9597	95.97%

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	98.95%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.81%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	94.77%	91.49%
CHEMBL2581	P07339	Cathepsin D	94.35%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.82%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.65%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	93.46%	94.73%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	92.62%	95.64%
CHEMBL3194	P02766	Transthyretin	91.70%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.46%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.46%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.55%	99.15%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.90%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.71%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.64%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.47%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.54%	95.89%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	81.97%	95.78%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.83%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.77%	97.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.70%	86.92%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.64%	91.71%
CHEMBL5255	O00206	Toll-like receptor 4	80.83%	92.50%

Plants that contains it

• Thermopsis alterniflora

Cross-Links

• PubChem: 14334939
• LOTUS: LTS0225293
• wikiData: Q104971307