[6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-2-[[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4-hydroxy-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Details

• Internal ID: 0b77dd0f-e0dc-4bb9-acfd-8ae9e53d4270
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-2-[[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4-hydroxy-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• InChI: InChI=1S/C47H54O27/c1-16-29(54)40(71-44-34(59)30(55)23(52)14-65-44)37(62)45(67-16)66-15-26-39(70-27(53)10-4-17-3-9-21(50)24(11-17)64-2)36(61)42(73-46-35(60)32(57)33(58)43(63)74-46)47(69-26)72-41-31(56)28-22(51)12-20(49)13-25(28)68-38(41)18-5-7-19(48)8-6-18/h3-13,16,23,26,29-30,32-37,39-40,42-52,54-55,57-63H,14-15H2,1-2H3
• InChI Key: SPFTUWWLPHWAFG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₅₄O₂₇
• Molecular Weight: 1050.90 g/mol
• Exact Mass: 1050.28524644 g/mol
• Topological Polar Surface Area (TPSA): 419.00 Ų
• XlogP: -2.20
• Atomic LogP (AlogP): -3.17
• H-Bond Acceptor: 27
• H-Bond Donor: 14
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5557	55.57%
Caco-2	-	0.8781	87.81%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.5003	50.03%
OATP2B1 inhibitior	-	0.7212	72.12%
OATP1B1 inhibitior	+	0.8416	84.16%
OATP1B3 inhibitior	+	0.9717	97.17%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.6917	69.17%
P-glycoprotein inhibitior	+	0.7092	70.92%
P-glycoprotein substrate	+	0.7817	78.17%
CYP3A4 substrate	+	0.7339	73.39%
CYP2C9 substrate	-	0.8197	81.97%
CYP2D6 substrate	-	0.8674	86.74%
CYP3A4 inhibition	-	0.9029	90.29%
CYP2C9 inhibition	-	0.8933	89.33%
CYP2C19 inhibition	-	0.9139	91.39%
CYP2D6 inhibition	-	0.9224	92.24%
CYP1A2 inhibition	-	0.9372	93.72%
CYP2C8 inhibition	+	0.8832	88.32%
CYP inhibitory promiscuity	-	0.8587	85.87%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6391	63.91%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.9032	90.32%
Skin irritation	-	0.8369	83.69%
Skin corrosion	-	0.9478	94.78%
Ames mutagenesis	-	0.5765	57.65%
Human Ether-a-go-go-Related Gene inhibition	+	0.6760	67.60%
Micronuclear	+	0.7133	71.33%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.8876	88.76%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.9834	98.34%
Acute Oral Toxicity (c)	III	0.6760	67.60%
Estrogen receptor binding	+	0.7706	77.06%
Androgen receptor binding	+	0.6371	63.71%
Thyroid receptor binding	+	0.5749	57.49%
Glucocorticoid receptor binding	+	0.6593	65.93%
Aromatase binding	-	0.4828	48.28%
PPAR gamma	+	0.7600	76.00%
Honey bee toxicity	-	0.6474	64.74%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9174	91.74%

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	99.92%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	99.36%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	99.13%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	98.75%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.37%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.69%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.76%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.58%	96.00%
CHEMBL3194	P02766	Transthyretin	92.98%	90.71%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	91.59%	95.64%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.51%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.91%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.71%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.33%	94.00%
CHEMBL4208	P20618	Proteasome component C5	89.33%	90.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.70%	89.62%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.11%	97.36%
CHEMBL3401	O75469	Pregnane X receptor	87.73%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.42%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.70%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.49%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.05%	92.94%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.53%	95.78%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.29%	99.15%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.96%	86.92%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.34%	94.33%
CHEMBL1921	P47901	Vasopressin V1b receptor	80.44%	92.50%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.28%	95.83%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.11%	92.62%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	80.10%	97.03%

Plants that contains it

• Astragalus caprinus

Cross-Links

• PubChem: 163018235
• LOTUS: LTS0114986
• wikiData: Q105257398