3-[4,5-Dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Details

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	686b067f-ae85-4eec-a3d1-39ab024a1611
Taxonomy	Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name	3-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[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)O)OC6C(C(C(C(O6)CO)O)O)O)O)O
SMILES (Isomeric)	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)O)OC6C(C(C(C(O6)CO)O)O)O)O)O
InChI	InChI=1S/C38H48O20/c1-13(2)4-9-17-19(53-36-30(50)27(47)24(44)20(11-39)54-36)10-18(42)22-26(46)34(32(56-33(17)22)15-5-7-16(41)8-6-15)57-38-35(29(49)23(43)14(3)52-38)58-37-31(51)28(48)25(45)21(12-40)55-37/h4-8,10,14,20-21,23-25,27-31,35-45,47-51H,9,11-12H2,1-3H3
InChI Key	WCUYANMOZSMFCP-UHFFFAOYSA-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)	324.00 Å²
XlogP	-0.30
Atomic LogP (AlogP)	-2.41
H-Bond Acceptor	20
H-Bond Donor	12
Rotatable Bonds	11

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	+	0.8270	82.70%
Caco-2	-	0.9247	92.47%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.7165	71.65%
OATP2B1 inhibitior	-	0.7191	71.91%
OATP1B1 inhibitior	+	0.8879	88.79%
OATP1B3 inhibitior	+	0.9454	94.54%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8730	87.30%
P-glycoprotein inhibitior	+	0.6446	64.46%
P-glycoprotein substrate	+	0.5478	54.78%
CYP3A4 substrate	+	0.6690	66.90%
CYP2C9 substrate	-	0.6532	65.32%
CYP2D6 substrate	-	0.8528	85.28%
CYP3A4 inhibition	-	0.9654	96.54%
CYP2C9 inhibition	-	0.7450	74.50%
CYP2C19 inhibition	-	0.6833	68.33%
CYP2D6 inhibition	-	0.8628	86.28%
CYP1A2 inhibition	-	0.7150	71.50%
CYP2C8 inhibition	+	0.7404	74.04%
CYP inhibitory promiscuity	-	0.5448	54.48%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7286	72.86%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.9076	90.76%
Skin irritation	-	0.8095	80.95%
Skin corrosion	-	0.9498	94.98%
Ames mutagenesis	-	0.5028	50.28%
Human Ether-a-go-go-Related Gene inhibition	+	0.7691	76.91%
Micronuclear	-	0.5567	55.67%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.8576	85.76%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.7218	72.18%
Acute Oral Toxicity (c)	III	0.6196	61.96%
Estrogen receptor binding	+	0.8162	81.62%
Androgen receptor binding	+	0.6659	66.59%
Thyroid receptor binding	+	0.5187	51.87%
Glucocorticoid receptor binding	+	0.5426	54.26%
Aromatase binding	+	0.5658	56.58%
PPAR gamma	+	0.7323	73.23%
Honey bee toxicity	-	0.6462	64.62%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9788	97.88%

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	99.72%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.27%	89.00%
CHEMBL2581	P07339	Cathepsin D	97.23%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	96.13%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	95.24%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.88%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.22%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.44%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.60%	94.45%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	88.12%	93.10%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.58%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	84.99%	94.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.98%	99.15%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.30%	95.78%
CHEMBL3194	P02766	Transthyretin	83.66%	90.71%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	83.14%	95.64%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.38%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.37%	85.14%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.33%	86.92%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.81%	83.57%

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.