Demethoxykanugin

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	58acbc10-9f56-41b8-a7b8-aaf9d9ba17be
Taxonomy	Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
IUPAC Name	2-(1,3-benzodioxol-5-yl)-3,7-dimethoxychromen-4-one
SMILES (Canonical)	COC1=CC2=C(C=C1)C(=O)C(=C(O2)C3=CC4=C(C=C3)OCO4)OC
SMILES (Isomeric)	COC1=CC2=C(C=C1)C(=O)C(=C(O2)C3=CC4=C(C=C3)OCO4)OC
InChI	InChI=1S/C18H14O6/c1-20-11-4-5-12-14(8-11)24-17(18(21-2)16(12)19)10-3-6-13-15(7-10)23-9-22-13/h3-8H,9H2,1-2H3
InChI Key	UBKPBGYXBIXFFC-UHFFFAOYSA-N
Popularity	7 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₈H₁₄O₆
Molecular Weight	326.30 g/mol
Exact Mass	326.07903816 g/mol
Topological Polar Surface Area (TPSA)	63.20 Å²
XlogP	3.10
Atomic LogP (AlogP)	3.21
H-Bond Acceptor	6
H-Bond Donor	0
Rotatable Bonds	3

Synonyms

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Desmethoxykanugin

1668-33-3

3,7-dimethoxy-3',4'-methylenedioxyflavone

2-(1,3-benzodioxol-5-yl)-3,7-dimethoxychromen-4-one

CHEMBL2205108

SCHEMBL13582763

DTXSID70439060

CHEBI:174370

2-(benzo[d][1,3]dioxol-5-yl)-3,7-dimethoxy-4H-chromen-4-one

LMPK12111572

There are more than 10 synonyms. If you wish to see them all click here.

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	+	0.9881	98.81%
Caco-2	+	0.8022	80.22%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7511	75.11%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9688	96.88%
OATP1B3 inhibitior	+	0.9481	94.81%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.7681	76.81%
P-glycoprotein inhibitior	+	0.9031	90.31%
P-glycoprotein substrate	-	0.8742	87.42%
CYP3A4 substrate	+	0.5516	55.16%
CYP2C9 substrate	-	0.8423	84.23%
CYP2D6 substrate	-	0.8020	80.20%
CYP3A4 inhibition	+	0.9439	94.39%
CYP2C9 inhibition	+	0.9157	91.57%
CYP2C19 inhibition	+	0.9679	96.79%
CYP2D6 inhibition	+	0.7312	73.12%
CYP1A2 inhibition	+	0.5782	57.82%
CYP2C8 inhibition	-	0.6312	63.12%
CYP inhibitory promiscuity	+	0.9441	94.41%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4840	48.40%
Eye corrosion	-	0.9760	97.60%
Eye irritation	-	0.5940	59.40%
Skin irritation	-	0.7589	75.89%
Skin corrosion	-	0.9669	96.69%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4526	45.26%
Micronuclear	+	0.7974	79.74%
Hepatotoxicity	+	0.5065	50.65%
skin sensitisation	-	0.7461	74.61%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.6662	66.62%
Acute Oral Toxicity (c)	III	0.6554	65.54%
Estrogen receptor binding	+	0.9095	90.95%
Androgen receptor binding	+	0.9059	90.59%
Thyroid receptor binding	+	0.5842	58.42%
Glucocorticoid receptor binding	+	0.9031	90.31%
Aromatase binding	+	0.7777	77.77%
PPAR gamma	+	0.8480	84.80%
Honey bee toxicity	-	0.8662	86.62%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9459	94.59%

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	98.91%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	98.91%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.09%	94.45%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	97.28%	94.80%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	97.00%	80.96%
CHEMBL2039	P27338	Monoamine oxidase B	96.97%	92.51%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.35%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.41%	95.56%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	93.57%	85.30%
CHEMBL1907	P15144	Aminopeptidase N	92.64%	93.31%
CHEMBL2581	P07339	Cathepsin D	92.01%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.75%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.59%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.69%	86.33%
CHEMBL3438	Q05513	Protein kinase C zeta	87.59%	88.48%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.73%	96.00%
CHEMBL2717	Q9HCR9	Phosphodiesterase 11A	85.95%	85.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.93%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.84%	99.15%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	85.03%	95.53%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.16%	97.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.76%	93.99%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	81.47%	93.24%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	81.04%	87.67%
CHEMBL4208	P20618	Proteasome component C5	80.58%	90.00%
CHEMBL4349	Q02083	N-acylsphingosine-amidohydrolase	80.16%	93.00%

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.

Chrysojasminum humile

Coccinia grandis

Euonymus atropurpureus