2-(4-Hydroxyphenyl)-3-[[2-O-(4-O-acetyl-alpha-L-rhamnopyranosyl)-6-O-alpha-L-rhamnopyranosyl-beta-D-galactopyranosyl]oxy]-5,7-dihydroxy-4H-1-benzopyran-4-one

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Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	45d7cd20-1da7-4d25-8b1c-f897d7a54126
Taxonomy	Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name	[(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
SMILES (Canonical)	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)C)OC(=O)C)O)O)O)O)O)O)O
SMILES (Isomeric)	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)OC(=O)C)O)O)O)O)O)O)O
InChI	InChI=1S/C35H42O20/c1-11-21(40)24(43)27(46)33(49-11)48-10-19-22(41)25(44)32(55-34-28(47)26(45)29(12(2)50-34)51-13(3)36)35(53-19)54-31-23(42)20-17(39)8-16(38)9-18(20)52-30(31)14-4-6-15(37)7-5-14/h4-9,11-12,19,21-22,24-29,32-35,37-41,43-47H,10H2,1-3H3/t11-,12-,19+,21-,22-,24+,25-,26-,27+,28+,29-,32+,33+,34-,35-/m0/s1
InChI Key	WZIYVRVDHAJTMI-SATPLBJTSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₅H₄₂O₂₀
Molecular Weight	782.70 g/mol
Exact Mass	782.22694372 g/mol
Topological Polar Surface Area (TPSA)	310.00 Å²
XlogP	-1.50
Atomic LogP (AlogP)	-1.97
H-Bond Acceptor	20
H-Bond Donor	10
Rotatable Bonds	9

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5722	57.22%
Caco-2	-	0.9064	90.64%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7010	70.10%
OATP2B1 inhibitior	-	0.5721	57.21%
OATP1B1 inhibitior	+	0.8598	85.98%
OATP1B3 inhibitior	+	0.9026	90.26%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7639	76.39%
P-glycoprotein inhibitior	-	0.4360	43.60%
P-glycoprotein substrate	+	0.6518	65.18%
CYP3A4 substrate	+	0.6884	68.84%
CYP2C9 substrate	+	0.5319	53.19%
CYP2D6 substrate	-	0.8787	87.87%
CYP3A4 inhibition	-	0.9477	94.77%
CYP2C9 inhibition	-	0.9237	92.37%
CYP2C19 inhibition	-	0.9484	94.84%
CYP2D6 inhibition	-	0.9669	96.69%
CYP1A2 inhibition	-	0.9060	90.60%
CYP2C8 inhibition	+	0.8139	81.39%
CYP inhibitory promiscuity	-	0.8269	82.69%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6949	69.49%
Eye corrosion	-	0.9921	99.21%
Eye irritation	-	0.9102	91.02%
Skin irritation	-	0.8540	85.40%
Skin corrosion	-	0.9598	95.98%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6483	64.83%
Micronuclear	+	0.6992	69.92%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.9393	93.93%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.8920	89.20%
Acute Oral Toxicity (c)	III	0.6145	61.45%
Estrogen receptor binding	+	0.8030	80.30%
Androgen receptor binding	+	0.6468	64.68%
Thyroid receptor binding	+	0.5280	52.80%
Glucocorticoid receptor binding	+	0.5818	58.18%
Aromatase binding	+	0.5657	56.57%
PPAR gamma	+	0.7215	72.15%
Honey bee toxicity	-	0.7098	70.98%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5450	54.50%
Fish aquatic toxicity	+	0.9438	94.38%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.32%	89.00%
CHEMBL2581	P07339	Cathepsin D	98.20%	98.95%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	97.66%	95.64%
CHEMBL1951	P21397	Monoamine oxidase A	96.36%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.84%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.21%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	93.72%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.24%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.28%	99.17%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.97%	95.78%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.89%	94.80%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.86%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.74%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.47%	85.14%
CHEMBL3194	P02766	Transthyretin	84.04%	90.71%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.34%	81.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.19%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.05%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.66%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.04%	99.23%
CHEMBL4208	P20618	Proteasome component C5	80.11%	90.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.