Mearnsetin

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	a26738c8-6de9-4314-92de-fbc67c8f0805
Taxonomy	Phenylpropanoids and polyketides > Flavonoids > Flavones > Flavonols
IUPAC Name	2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxychromen-4-one
SMILES (Canonical)	COC1=C(C=C(C=C1O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
SMILES (Isomeric)	COC1=C(C=C(C=C1O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
InChI	InChI=1S/C16H12O8/c1-23-16-9(19)2-6(3-10(16)20)15-14(22)13(21)12-8(18)4-7(17)5-11(12)24-15/h2-5,17-20,22H,1H3
InChI Key	HKEQVXVLTOSXLQ-UHFFFAOYSA-N
Popularity	14 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₆H₁₂O₈
Molecular Weight	332.26 g/mol
Exact Mass	332.05321734 g/mol
Topological Polar Surface Area (TPSA)	137.00 Å²
XlogP	1.50
Atomic LogP (AlogP)	2.00
H-Bond Acceptor	8
H-Bond Donor	5
Rotatable Bonds	2

Synonyms

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16805-10-0

8NQ5Q3Q5ES

2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxychromen-4-one

2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-4h-1-benzopyran-4-one

Flavone, 3,3',5,5',7-pentahydroxy-4'-methoxy-

4H-1-Benzopyran-4-one, 2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-

UNII-8NQ5Q3Q5ES

CHEMBL484633

SCHEMBL3690508

DTXSID20438720

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	+	0.9524	95.24%
Caco-2	+	0.8412	84.12%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6494	64.94%
OATP2B1 inhibitior	-	0.5298	52.98%
OATP1B1 inhibitior	+	0.8283	82.83%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	+	0.5400	54.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8756	87.56%
P-glycoprotein inhibitior	-	0.8246	82.46%
P-glycoprotein substrate	-	0.7586	75.86%
CYP3A4 substrate	+	0.5625	56.25%
CYP2C9 substrate	-	0.6401	64.01%
CYP2D6 substrate	-	0.8296	82.96%
CYP3A4 inhibition	+	0.7348	73.48%
CYP2C9 inhibition	+	0.7560	75.60%
CYP2C19 inhibition	+	0.8648	86.48%
CYP2D6 inhibition	-	0.6993	69.93%
CYP1A2 inhibition	+	0.9218	92.18%
CYP2C8 inhibition	+	0.8692	86.92%
CYP inhibitory promiscuity	+	0.8546	85.46%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6176	61.76%
Eye corrosion	-	0.9767	97.67%
Eye irritation	+	0.7654	76.54%
Skin irritation	-	0.5841	58.41%
Skin corrosion	-	0.9319	93.19%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5512	55.12%
Micronuclear	+	0.9100	91.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.9240	92.40%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.7791	77.91%
Acute Oral Toxicity (c)	III	0.7362	73.62%
Estrogen receptor binding	+	0.8786	87.86%
Androgen receptor binding	+	0.5725	57.25%
Thyroid receptor binding	+	0.6739	67.39%
Glucocorticoid receptor binding	+	0.7805	78.05%
Aromatase binding	+	0.7444	74.44%
PPAR gamma	+	0.8287	82.87%
Honey bee toxicity	-	0.8914	89.14%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.8321	83.21%

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	98.93%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.93%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.77%	94.00%
CHEMBL2581	P07339	Cathepsin D	92.47%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.78%	86.33%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	89.60%	95.64%
CHEMBL3194	P02766	Transthyretin	88.31%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	88.13%	94.73%
CHEMBL1929	P47989	Xanthine dehydrogenase	87.49%	96.12%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.46%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.21%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.41%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.09%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.08%	94.45%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.62%	94.42%
CHEMBL2424	Q04760	Glyoxalase I	81.53%	91.67%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.07%	93.65%

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.