5-Hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyphenyl]chromen-4-one

Details

• Internal ID: c41e4f49-ddbf-44af-be81-077f8fae06c2
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 5-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyphenyl]chromen-4-one
• InChI: InChI=1S/C33H40O18/c1-11-22(36)25(39)28(42)31(46-11)45-10-20-24(38)27(41)30(44)33(51-20)48-14-5-3-13(4-6-14)18-9-17(35)21-16(34)7-15(8-19(21)50-18)49-32-29(43)26(40)23(37)12(2)47-32/h3-9,11-12,20,22-34,36-44H,10H2,1-2H3
• InChI Key: NFAJQBFPJPNCER-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₀O₁₈
• Molecular Weight: 724.70 g/mol
• Exact Mass: 724.22146442 g/mol
• Topological Polar Surface Area (TPSA): 284.00 Ų
• XlogP: -2.10
• Atomic LogP (AlogP): -2.60
• H-Bond Acceptor: 18
• H-Bond Donor: 10
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5000	50.00%
Caco-2	-	0.8838	88.38%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7697	76.97%
OATP2B1 inhibitior	-	0.5669	56.69%
OATP1B1 inhibitior	+	0.9386	93.86%
OATP1B3 inhibitior	+	0.9191	91.91%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8371	83.71%
P-glycoprotein inhibitior	-	0.4441	44.41%
P-glycoprotein substrate	+	0.5315	53.15%
CYP3A4 substrate	+	0.5632	56.32%
CYP2C9 substrate	-	0.7354	73.54%
CYP2D6 substrate	-	0.8607	86.07%
CYP3A4 inhibition	-	0.8866	88.66%
CYP2C9 inhibition	-	0.9354	93.54%
CYP2C19 inhibition	-	0.9441	94.41%
CYP2D6 inhibition	-	0.9486	94.86%
CYP1A2 inhibition	-	0.9149	91.49%
CYP2C8 inhibition	+	0.6731	67.31%
CYP inhibitory promiscuity	-	0.6833	68.33%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6581	65.81%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.9095	90.95%
Skin irritation	-	0.8285	82.85%
Skin corrosion	-	0.9647	96.47%
Ames mutagenesis	-	0.5564	55.64%
Human Ether-a-go-go-Related Gene inhibition	+	0.6901	69.01%
Micronuclear	+	0.6992	69.92%
Hepatotoxicity	-	0.8500	85.00%
skin sensitisation	-	0.9410	94.10%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.9235	92.35%
Acute Oral Toxicity (c)	III	0.6694	66.94%
Estrogen receptor binding	+	0.7573	75.73%
Androgen receptor binding	+	0.6006	60.06%
Thyroid receptor binding	+	0.5263	52.63%
Glucocorticoid receptor binding	+	0.5671	56.71%
Aromatase binding	+	0.5403	54.03%
PPAR gamma	+	0.7188	71.88%
Honey bee toxicity	-	0.7534	75.34%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5650	56.50%
Fish aquatic toxicity	+	0.8930	89.30%

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	99.47%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.84%	91.49%
CHEMBL2581	P07339	Cathepsin D	97.41%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.23%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.29%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.43%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.82%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	92.80%	94.73%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	90.58%	83.57%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.67%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.15%	97.36%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.89%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.65%	95.56%
CHEMBL1907	P15144	Aminopeptidase N	86.21%	93.31%
CHEMBL3194	P02766	Transthyretin	86.05%	90.71%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.45%	95.78%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.62%	85.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.15%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.23%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.93%	99.17%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	82.53%	80.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.75%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.33%	95.89%
CHEMBL4208	P20618	Proteasome component C5	80.42%	90.00%

Plants that contains it

• Sesbania rostrata

Cross-Links

• PubChem: 14308521
• LOTUS: LTS0018278
• wikiData: Q105178343