3,4,5-Trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid

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	d6d46e60-fc47-4eba-b7b2-b8f3215705d5
Taxonomy	Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides
IUPAC Name	3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical)	COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O
SMILES (Isomeric)	COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O
InChI	InChI=1S/C22H20O11/c1-30-10-4-2-9(3-5-10)14-8-13(24)16-12(23)6-11(7-15(16)32-14)31-22-19(27)17(25)18(26)20(33-22)21(28)29/h2-8,17-20,22-23,25-27H,1H3,(H,28,29)
InChI Key	ZWVNKIJIVBIMSW-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₂H₂₀O₁₁
Molecular Weight	460.40 g/mol
Exact Mass	460.10056145 g/mol
Topological Polar Surface Area (TPSA)	172.00 Å²
XlogP	1.40
Atomic LogP (AlogP)	0.45
H-Bond Acceptor	10
H-Bond Donor	5
Rotatable Bonds	5

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	+	0.7236	72.36%
Caco-2	-	0.8462	84.62%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6660	66.60%
OATP2B1 inhibitior	-	0.5182	51.82%
OATP1B1 inhibitior	+	0.9455	94.55%
OATP1B3 inhibitior	+	0.9853	98.53%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.4851	48.51%
P-glycoprotein inhibitior	-	0.6536	65.36%
P-glycoprotein substrate	-	0.8769	87.69%
CYP3A4 substrate	+	0.5876	58.76%
CYP2C9 substrate	-	0.8245	82.45%
CYP2D6 substrate	-	0.8736	87.36%
CYP3A4 inhibition	-	0.7069	70.69%
CYP2C9 inhibition	-	0.8743	87.43%
CYP2C19 inhibition	-	0.8805	88.05%
CYP2D6 inhibition	-	0.9390	93.90%
CYP1A2 inhibition	-	0.7944	79.44%
CYP2C8 inhibition	+	0.7914	79.14%
CYP inhibitory promiscuity	-	0.7951	79.51%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5000	50.00%
Eye corrosion	-	0.9853	98.53%
Eye irritation	-	0.8666	86.66%
Skin irritation	-	0.7006	70.06%
Skin corrosion	-	0.9347	93.47%
Ames mutagenesis	-	0.6264	62.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.4267	42.67%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	-	0.7907	79.07%
skin sensitisation	-	0.9405	94.05%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.8861	88.61%
Acute Oral Toxicity (c)	III	0.6872	68.72%
Estrogen receptor binding	+	0.8013	80.13%
Androgen receptor binding	+	0.7733	77.33%
Thyroid receptor binding	+	0.5350	53.50%
Glucocorticoid receptor binding	+	0.7335	73.35%
Aromatase binding	-	0.4928	49.28%
PPAR gamma	+	0.7155	71.55%
Honey bee toxicity	-	0.8241	82.41%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.8979	89.79%

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	99.10%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.82%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.45%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.76%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.37%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.35%	99.15%
CHEMBL2581	P07339	Cathepsin D	94.23%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.74%	94.00%
CHEMBL3194	P02766	Transthyretin	91.99%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.07%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.51%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.32%	95.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.92%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	84.87%	94.73%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	84.38%	89.23%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	84.06%	87.67%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.89%	99.23%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.43%	81.11%
CHEMBL4208	P20618	Proteasome component C5	82.99%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.84%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.71%	94.45%
CHEMBL1907	P15144	Aminopeptidase N	81.33%	93.31%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.93%	91.71%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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