3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-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	8d0f49c3-4af8-48d2-bd3a-e5e7a66f98e2
Taxonomy	Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name	3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES (Canonical)	CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)OC6C(C(C(C(O6)O)O)O)O)O)O
SMILES (Isomeric)	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)O)O)O)O)O)O
InChI	InChI=1S/C38H48O20/c1-13(2)5-10-17-19(53-36-29(48)25(44)23(42)20(12-39)54-36)11-18(40)21-24(43)33(31(55-32(17)21)15-6-8-16(51-4)9-7-15)56-38-34(27(46)22(41)14(3)52-38)57-37-30(49)26(45)28(47)35(50)58-37/h5-9,11,14,20,22-23,25-30,34-42,44-50H,10,12H2,1-4H3/t14-,20+,22-,23+,25-,26+,27+,28+,29+,30+,34+,35+,36+,37+,38-/m0/s1
InChI Key	LERXNVYRGZUGCI-WDGJRNLZSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₈H₄₈O₂₀
Molecular Weight	824.80 g/mol
Exact Mass	824.27389392 g/mol
Topological Polar Surface Area (TPSA)	313.00 Å²
XlogP	-0.40
Atomic LogP (AlogP)	-2.15
H-Bond Acceptor	20
H-Bond Donor	11
Rotatable Bonds	11

Synonyms

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AC-6041

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	+	0.8585	85.85%
Caco-2	-	0.9347	93.47%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6495	64.95%
OATP2B1 inhibitior	-	0.7163	71.63%
OATP1B1 inhibitior	+	0.8731	87.31%
OATP1B3 inhibitior	+	0.9479	94.79%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8912	89.12%
P-glycoprotein inhibitior	+	0.6481	64.81%
P-glycoprotein substrate	+	0.5877	58.77%
CYP3A4 substrate	+	0.6888	68.88%
CYP2C9 substrate	-	0.8282	82.82%
CYP2D6 substrate	-	0.8473	84.73%
CYP3A4 inhibition	-	0.9306	93.06%
CYP2C9 inhibition	-	0.7318	73.18%
CYP2C19 inhibition	-	0.6575	65.75%
CYP2D6 inhibition	-	0.8183	81.83%
CYP1A2 inhibition	-	0.7072	70.72%
CYP2C8 inhibition	+	0.7202	72.02%
CYP inhibitory promiscuity	-	0.5487	54.87%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7378	73.78%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.9067	90.67%
Skin irritation	-	0.8008	80.08%
Skin corrosion	-	0.9495	94.95%
Ames mutagenesis	+	0.5072	50.72%
Human Ether-a-go-go-Related Gene inhibition	+	0.7682	76.82%
Micronuclear	+	0.5033	50.33%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.8766	87.66%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.8401	84.01%
Acute Oral Toxicity (c)	III	0.6326	63.26%
Estrogen receptor binding	+	0.8088	80.88%
Androgen receptor binding	+	0.6697	66.97%
Thyroid receptor binding	+	0.5547	55.47%
Glucocorticoid receptor binding	+	0.6127	61.27%
Aromatase binding	+	0.5540	55.40%
PPAR gamma	+	0.7159	71.59%
Honey bee toxicity	-	0.6701	67.01%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9668	96.68%

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	99.87%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.07%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	96.75%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.29%	89.00%
CHEMBL2581	P07339	Cathepsin D	95.15%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.19%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.14%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	93.52%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.93%	85.14%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	92.63%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.46%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.25%	99.15%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	91.26%	83.57%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.14%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.87%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.96%	97.36%
CHEMBL4208	P20618	Proteasome component C5	83.06%	90.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.39%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.14%	95.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.30%	95.83%

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.