[6-[5,7-Dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate

Details

• Internal ID: 2658064e-346d-4af7-a4da-b251ae712752
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate
• InChI: InChI=1S/C28H24O17/c29-7-17-25(44-27(41)9-3-14(34)20(37)15(35)4-9)22(39)23(40)28(43-17)45-26-21(38)18-11(31)5-10(30)6-16(18)42-24(26)8-1-12(32)19(36)13(33)2-8/h1-6,17,22-23,25,28-37,39-40H,7H2
• InChI Key: MOPBCFBJFQYOKM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₄O₁₇
• Molecular Weight: 632.50 g/mol
• Exact Mass: 632.10134929 g/mol
• Topological Polar Surface Area (TPSA): 294.00 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.15
• H-Bond Acceptor: 17
• H-Bond Donor: 11
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6297	62.97%
Caco-2	-	0.9079	90.79%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5955	59.55%
OATP2B1 inhibitior	-	0.5529	55.29%
OATP1B1 inhibitior	+	0.7344	73.44%
OATP1B3 inhibitior	+	0.9571	95.71%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.5360	53.60%
P-glycoprotein inhibitior	+	0.6292	62.92%
P-glycoprotein substrate	-	0.5955	59.55%
CYP3A4 substrate	+	0.6544	65.44%
CYP2C9 substrate	-	0.6401	64.01%
CYP2D6 substrate	-	0.8662	86.62%
CYP3A4 inhibition	-	0.8426	84.26%
CYP2C9 inhibition	-	0.8428	84.28%
CYP2C19 inhibition	-	0.9296	92.96%
CYP2D6 inhibition	-	0.9485	94.85%
CYP1A2 inhibition	-	0.9298	92.98%
CYP2C8 inhibition	+	0.8373	83.73%
CYP inhibitory promiscuity	-	0.7831	78.31%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7236	72.36%
Eye corrosion	-	0.9924	99.24%
Eye irritation	-	0.8684	86.84%
Skin irritation	-	0.8250	82.50%
Skin corrosion	-	0.9624	96.24%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7010	70.10%
Micronuclear	+	0.6733	67.33%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.9107	91.07%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.8690	86.90%
Acute Oral Toxicity (c)	III	0.3880	38.80%
Estrogen receptor binding	+	0.7440	74.40%
Androgen receptor binding	+	0.7480	74.80%
Thyroid receptor binding	-	0.5096	50.96%
Glucocorticoid receptor binding	+	0.5955	59.55%
Aromatase binding	-	0.4873	48.73%
PPAR gamma	+	0.6623	66.23%
Honey bee toxicity	-	0.7777	77.77%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6150	61.50%
Fish aquatic toxicity	+	0.8593	85.93%

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	99.57%	91.11%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	97.81%	95.64%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.56%	89.00%
CHEMBL3194	P02766	Transthyretin	95.53%	90.71%
CHEMBL2581	P07339	Cathepsin D	94.46%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.00%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.95%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	91.21%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.15%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	89.09%	94.73%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	87.66%	83.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	86.44%	94.42%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.77%	97.09%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.38%	95.78%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.83%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.73%	96.09%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	82.56%	97.53%
CHEMBL4208	P20618	Proteasome component C5	81.51%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.97%	99.23%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.86%	96.21%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.81%	86.92%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	80.68%	81.11%
CHEMBL4530	P00488	Coagulation factor XIII	80.63%	96.00%
CHEMBL1811	P34995	Prostanoid EP1 receptor	80.00%	95.71%

Plants that contains it

• Tellima grandiflora

Cross-Links

• PubChem: 162907330
• LOTUS: LTS0234907
• wikiData: Q105169048