bis[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] propanedioate

Details

• Internal ID: 81f4c091-e226-41e5-ac96-850396ac4018
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
• IUPAC Name: bis[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] propanedioate
• InChI: InChI=1S/C45H40O24/c46-18-7-28-36(24(52)11-26(64-28)16-1-3-20(48)22(50)5-16)30(9-18)66-44-42(60)40(58)38(56)32(68-44)14-62-34(54)13-35(55)63-15-33-39(57)41(59)43(61)45(69-33)67-31-10-19(47)8-29-37(31)25(53)12-27(65-29)17-2-4-21(49)23(51)6-17/h1-12,32-33,38-51,56-61H,13-15H2/t32-,33-,38-,39-,40+,41+,42-,43-,44-,45-/m1/s1
• InChI Key: IQHRNDPVPGAXGD-NLSYAMFWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₄₀O₂₄
• Molecular Weight: 964.80 g/mol
• Exact Mass: 964.19095214 g/mol
• Topological Polar Surface Area (TPSA): 385.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): 0.02
• H-Bond Acceptor: 24
• H-Bond Donor: 12
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6268	62.68%
Caco-2	-	0.8635	86.35%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6561	65.61%
OATP2B1 inhibitior	-	0.7141	71.41%
OATP1B1 inhibitior	+	0.9151	91.51%
OATP1B3 inhibitior	+	0.9540	95.40%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.7623	76.23%
P-glycoprotein inhibitior	+	0.7403	74.03%
P-glycoprotein substrate	-	0.6946	69.46%
CYP3A4 substrate	+	0.6168	61.68%
CYP2C9 substrate	-	0.6151	61.51%
CYP2D6 substrate	-	0.8561	85.61%
CYP3A4 inhibition	-	0.9068	90.68%
CYP2C9 inhibition	-	0.8683	86.83%
CYP2C19 inhibition	-	0.8146	81.46%
CYP2D6 inhibition	-	0.9464	94.64%
CYP1A2 inhibition	-	0.8955	89.55%
CYP2C8 inhibition	+	0.7973	79.73%
CYP inhibitory promiscuity	-	0.8489	84.89%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6491	64.91%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.8978	89.78%
Skin irritation	-	0.8422	84.22%
Skin corrosion	-	0.9585	95.85%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6710	67.10%
Micronuclear	+	0.6859	68.59%
Hepatotoxicity	-	0.7946	79.46%
skin sensitisation	-	0.9121	91.21%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.7996	79.96%
Acute Oral Toxicity (c)	III	0.4146	41.46%
Estrogen receptor binding	+	0.7002	70.02%
Androgen receptor binding	+	0.7128	71.28%
Thyroid receptor binding	+	0.5750	57.50%
Glucocorticoid receptor binding	+	0.6080	60.80%
Aromatase binding	+	0.6136	61.36%
PPAR gamma	+	0.7294	72.94%
Honey bee toxicity	-	0.7313	73.13%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7199	71.99%
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	99.67%	91.11%
CHEMBL220	P22303	Acetylcholinesterase	97.49%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.44%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.61%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.14%	99.15%
CHEMBL1951	P21397	Monoamine oxidase A	91.63%	91.49%
CHEMBL3194	P02766	Transthyretin	90.75%	90.71%
CHEMBL2581	P07339	Cathepsin D	90.49%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.21%	85.14%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	89.80%	95.64%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.68%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.64%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	87.48%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.27%	90.71%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.83%	95.78%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.91%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.74%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.46%	86.33%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	84.37%	82.50%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.89%	95.83%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.72%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.69%	95.56%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.37%	96.21%

Plants that contains it

• Equisetum arvense

Cross-Links

• PubChem: 163018591
• LOTUS: LTS0116511
• wikiData: Q105117827