3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Details

• Internal ID: eb393a8d-3fb7-45b8-9432-64394c2e8f06
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• InChI: InChI=1S/C33H40O21/c1-9-19(39)23(43)26(46)31(48-9)54-30-25(45)21(41)17(8-35)52-33(30)53-29-22(42)18-14(49-28(29)10-2-3-12(37)13(38)4-10)5-11(36)6-15(18)50-32-27(47)24(44)20(40)16(7-34)51-32/h2-6,9,16-17,19-21,23-27,30-41,43-47H,7-8H2,1H3
• InChI Key: SASBTQZCEZKGNV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₀O₂₁
• Molecular Weight: 772.70 g/mol
• Exact Mass: 772.20620828 g/mol
• Topological Polar Surface Area (TPSA): 345.00 Ų
• XlogP: -3.10
• Atomic LogP (AlogP): -4.21
• H-Bond Acceptor: 21
• H-Bond Donor: 13
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5372	53.72%
Caco-2	-	0.9153	91.53%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.6684	66.84%
OATP2B1 inhibitior	-	0.7149	71.49%
OATP1B1 inhibitior	+	0.9233	92.33%
OATP1B3 inhibitior	+	0.9642	96.42%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6564	65.64%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	-	0.5219	52.19%
CYP3A4 substrate	+	0.6604	66.04%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8488	84.88%
CYP3A4 inhibition	-	0.9550	95.50%
CYP2C9 inhibition	-	0.9252	92.52%
CYP2C19 inhibition	-	0.9129	91.29%
CYP2D6 inhibition	-	0.9613	96.13%
CYP1A2 inhibition	-	0.8948	89.48%
CYP2C8 inhibition	+	0.8102	81.02%
CYP inhibitory promiscuity	-	0.6991	69.91%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6759	67.59%
Eye corrosion	-	0.9929	99.29%
Eye irritation	-	0.9073	90.73%
Skin irritation	-	0.8374	83.74%
Skin corrosion	-	0.9635	96.35%
Ames mutagenesis	+	0.5263	52.63%
Human Ether-a-go-go-Related Gene inhibition	+	0.7426	74.26%
Micronuclear	+	0.6333	63.33%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.9289	92.89%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.8637	86.37%
Acute Oral Toxicity (c)	III	0.5567	55.67%
Estrogen receptor binding	+	0.8049	80.49%
Androgen receptor binding	+	0.6229	62.29%
Thyroid receptor binding	+	0.5130	51.30%
Glucocorticoid receptor binding	-	0.5402	54.02%
Aromatase binding	+	0.5305	53.05%
PPAR gamma	+	0.7038	70.38%
Honey bee toxicity	-	0.6812	68.12%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.8024	80.24%

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	99.62%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.63%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.69%	89.00%
CHEMBL2581	P07339	Cathepsin D	96.62%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.25%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.70%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	92.35%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.94%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.36%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.43%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.18%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.73%	97.36%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.35%	86.92%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.99%	95.78%
CHEMBL3194	P02766	Transthyretin	85.65%	90.71%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	85.47%	80.78%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.11%	85.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.80%	90.71%
CHEMBL4208	P20618	Proteasome component C5	80.62%	90.00%

Plants that contains it

• Impatiens balsamina

Cross-Links

• PubChem: 163015326
• LOTUS: LTS0172116
• wikiData: Q105249081