[5-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3,4,5-trihydroxybenzoate

Details

• Internal ID: f4a5ae56-5791-4c7d-915c-3049cd9b54ce
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [5-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3,4,5-trihydroxybenzoate
• InChI: InChI=1S/C27H22O14/c28-12-3-1-10(2-4-12)24-25(22(35)19-14(30)7-13(29)8-17(19)39-24)41-27-23(36)21(34)18(40-27)9-38-26(37)11-5-15(31)20(33)16(32)6-11/h1-8,18,21,23,27-34,36H,9H2
• InChI Key: KBPZGUFFGQEGLH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₂₂O₁₄
• Molecular Weight: 570.50 g/mol
• Exact Mass: 570.10095537 g/mol
• Topological Polar Surface Area (TPSA): 233.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.38
• H-Bond Acceptor: 14
• H-Bond Donor: 8
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5637	56.37%
Caco-2	-	0.9075	90.75%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7305	73.05%
OATP2B1 inhibitior	+	0.5839	58.39%
OATP1B1 inhibitior	+	0.7276	72.76%
OATP1B3 inhibitior	+	0.9429	94.29%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.4555	45.55%
P-glycoprotein inhibitior	+	0.6804	68.04%
P-glycoprotein substrate	-	0.6123	61.23%
CYP3A4 substrate	+	0.6531	65.31%
CYP2C9 substrate	-	0.6458	64.58%
CYP2D6 substrate	-	0.8669	86.69%
CYP3A4 inhibition	-	0.8539	85.39%
CYP2C9 inhibition	-	0.7997	79.97%
CYP2C19 inhibition	-	0.8054	80.54%
CYP2D6 inhibition	-	0.9352	93.52%
CYP1A2 inhibition	-	0.8849	88.49%
CYP2C8 inhibition	+	0.9227	92.27%
CYP inhibitory promiscuity	-	0.7385	73.85%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6154	61.54%
Eye corrosion	-	0.9919	99.19%
Eye irritation	-	0.8520	85.20%
Skin irritation	-	0.8163	81.63%
Skin corrosion	-	0.9540	95.40%
Ames mutagenesis	+	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5577	55.77%
Micronuclear	+	0.7592	75.92%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.8929	89.29%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.9508	95.08%
Acute Oral Toxicity (c)	III	0.5104	51.04%
Estrogen receptor binding	+	0.7466	74.66%
Androgen receptor binding	+	0.8352	83.52%
Thyroid receptor binding	-	0.5245	52.45%
Glucocorticoid receptor binding	+	0.6454	64.54%
Aromatase binding	+	0.5211	52.11%
PPAR gamma	+	0.6470	64.70%
Honey bee toxicity	-	0.8248	82.48%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6350	63.50%
Fish aquatic toxicity	+	0.9436	94.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	99.49%	95.64%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.39%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.58%	89.00%
CHEMBL3194	P02766	Transthyretin	95.62%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.07%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.67%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.44%	99.17%
CHEMBL2581	P07339	Cathepsin D	92.34%	98.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.71%	95.17%
CHEMBL1951	P21397	Monoamine oxidase A	90.96%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	90.83%	94.73%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	88.64%	95.78%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	88.02%	83.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.91%	90.71%
CHEMBL220	P22303	Acetylcholinesterase	84.31%	94.45%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.25%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.48%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.95%	99.15%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.89%	94.42%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.12%	97.09%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	81.58%	80.33%
CHEMBL5255	O00206	Toll-like receptor 4	81.08%	92.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.04%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.73%	99.23%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.25%	94.33%

Plants that contains it

• Triplaris cumingiana

Cross-Links

• PubChem: 72774003
• LOTUS: LTS0220148
• wikiData: Q105138462