[(2S,3R,4S,5R,6S)-2-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: 187232ce-1cc6-42fe-ae41-6cfe6f8fe773
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [(2S,3R,4S,5R,6S)-2-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• InChI: InChI=1S/C48H56O27/c1-17-30(56)35(61)38(64)45(66-17)75-43-37(63)32(58)26(15-50)70-47(43)74-42-34(60)29-23(54)12-22(13-24(29)68-40(42)19-5-9-21(53)10-6-19)67-48-44(72-28(55)11-4-18-2-7-20(52)8-3-18)41(33(59)27(16-51)71-48)73-46-39(65)36(62)31(57)25(14-49)69-46/h2-13,17,25-27,30-33,35-39,41,43-54,56-59,61-65H,14-16H2,1H3/b11-4+/t17-,25+,26+,27-,30-,31+,32+,33+,35+,36-,37-,38-,39+,41-,43+,44+,45-,46-,47-,48+/m0/s1
• InChI Key: OUYDFTJZSVOQJE-YLWMKOPZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₅₆O₂₇
• Molecular Weight: 1064.90 g/mol
• Exact Mass: 1064.30089651 g/mol
• Topological Polar Surface Area (TPSA): 430.00 Ų
• XlogP: -1.50
• Atomic LogP (AlogP): -4.13
• H-Bond Acceptor: 27
• H-Bond Donor: 15
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5206	52.06%
Caco-2	-	0.8722	87.22%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.8571	85.71%
Subcellular localzation	Mitochondria	0.6000	60.00%
OATP2B1 inhibitior	-	0.8594	85.94%
OATP1B1 inhibitior	+	0.8841	88.41%
OATP1B3 inhibitior	+	0.9821	98.21%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9050	90.50%
P-glycoprotein inhibitior	+	0.7245	72.45%
P-glycoprotein substrate	+	0.5948	59.48%
CYP3A4 substrate	+	0.6940	69.40%
CYP2C9 substrate	-	0.8173	81.73%
CYP2D6 substrate	-	0.8760	87.60%
CYP3A4 inhibition	-	0.9447	94.47%
CYP2C9 inhibition	-	0.8753	87.53%
CYP2C19 inhibition	-	0.8811	88.11%
CYP2D6 inhibition	-	0.9526	95.26%
CYP1A2 inhibition	-	0.9136	91.36%
CYP2C8 inhibition	+	0.8474	84.74%
CYP inhibitory promiscuity	-	0.7318	73.18%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6612	66.12%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.9005	90.05%
Skin irritation	-	0.8395	83.95%
Skin corrosion	-	0.9516	95.16%
Ames mutagenesis	-	0.5437	54.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.8105	81.05%
Micronuclear	+	0.6433	64.33%
Hepatotoxicity	-	0.7375	73.75%
skin sensitisation	-	0.8908	89.08%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.9473	94.73%
Acute Oral Toxicity (c)	III	0.5224	52.24%
Estrogen receptor binding	+	0.7762	77.62%
Androgen receptor binding	+	0.6792	67.92%
Thyroid receptor binding	+	0.5780	57.80%
Glucocorticoid receptor binding	+	0.6332	63.32%
Aromatase binding	-	0.5103	51.03%
PPAR gamma	+	0.7675	76.75%
Honey bee toxicity	-	0.6702	67.02%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9345	93.45%

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	99.72%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.82%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	98.78%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.79%	86.33%
CHEMBL2581	P07339	Cathepsin D	96.36%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.79%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.39%	96.00%
CHEMBL242	Q92731	Estrogen receptor beta	91.95%	98.35%
CHEMBL3194	P02766	Transthyretin	91.88%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	91.59%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.52%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.60%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.35%	97.36%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.77%	85.14%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	88.72%	95.64%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.68%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.56%	99.15%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.66%	86.92%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.17%	94.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.09%	95.78%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.71%	94.80%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.66%	95.89%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.63%	91.71%
CHEMBL4208	P20618	Proteasome component C5	81.75%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.79%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.44%	95.50%

Plants that contains it

• Allium ursinum

Cross-Links

• PubChem: 162935421
• LOTUS: LTS0073493
• wikiData: Q105200544