Murrayatin

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	cdd6316b-1bd3-4c23-9705-c4d8a767b7ec
Taxonomy	Phenylpropanoids and polyketides > Coumarins and derivatives
IUPAC Name	[3-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbutan-2-yl] 3-methylbutanoate
SMILES (Canonical)	CC(C)CC(=O)OC(CC1=C(C=CC2=C1OC(=O)C=C2)OC)C(C)(C)O
SMILES (Isomeric)	CC(C)CC(=O)OC(CC1=C(C=CC2=C1OC(=O)C=C2)OC)C(C)(C)O
InChI	InChI=1S/C20H26O6/c1-12(2)10-18(22)25-16(20(3,4)23)11-14-15(24-5)8-6-13-7-9-17(21)26-19(13)14/h6-9,12,16,23H,10-11H2,1-5H3
InChI Key	XAKVHDMPRFGESG-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₂₆O₆
Molecular Weight	362.40 g/mol
Exact Mass	362.17293854 g/mol
Topological Polar Surface Area (TPSA)	82.10 Å²
XlogP	3.30
Atomic LogP (AlogP)	3.07
H-Bond Acceptor	6
H-Bond Donor	1
Rotatable Bonds	7

Synonyms

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XAKVHDMPRFGESG-UHFFFAOYSA-N

2-Hydroxy-1-[(7-methoxy-2-oxo-2H-chromen-8-yl)methyl]-2-methylpropyl 3-methylbutanoate #

7-Methoxy-8-[3-hydroxy-2-[(3-methylbutyryl)oxy]-3-methylbutyl]-2H-1-benzopyran-2-one

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	+	0.9750	97.50%
Caco-2	+	0.7444	74.44%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7283	72.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8719	87.19%
OATP1B3 inhibitior	+	0.8203	82.03%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8984	89.84%
P-glycoprotein inhibitior	-	0.4440	44.40%
P-glycoprotein substrate	-	0.6399	63.99%
CYP3A4 substrate	+	0.5157	51.57%
CYP2C9 substrate	-	0.7983	79.83%
CYP2D6 substrate	-	0.8455	84.55%
CYP3A4 inhibition	-	0.8687	86.87%
CYP2C9 inhibition	-	0.8197	81.97%
CYP2C19 inhibition	-	0.8370	83.70%
CYP2D6 inhibition	-	0.9455	94.55%
CYP1A2 inhibition	+	0.5722	57.22%
CYP2C8 inhibition	-	0.6205	62.05%
CYP inhibitory promiscuity	-	0.9463	94.63%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6940	69.40%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.9042	90.42%
Skin irritation	-	0.8167	81.67%
Skin corrosion	-	0.9544	95.44%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3933	39.33%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	+	0.7681	76.81%
skin sensitisation	-	0.8851	88.51%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.5538	55.38%
Acute Oral Toxicity (c)	III	0.5698	56.98%
Estrogen receptor binding	+	0.7169	71.69%
Androgen receptor binding	+	0.6031	60.31%
Thyroid receptor binding	+	0.5311	53.11%
Glucocorticoid receptor binding	+	0.7111	71.11%
Aromatase binding	+	0.6043	60.43%
PPAR gamma	+	0.6475	64.75%
Honey bee toxicity	-	0.8918	89.18%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5549	55.49%
Fish aquatic toxicity	+	0.9894	98.94%

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
CHEMBL4040	P28482	MAP kinase ERK2	96.41%	83.82%
CHEMBL2581	P07339	Cathepsin D	95.59%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	91.62%	90.20%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.78%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.03%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.22%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.14%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.80%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	87.22%	94.73%
CHEMBL2535	P11166	Glucose transporter	87.16%	98.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.60%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.12%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.98%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.59%	96.09%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	81.56%	92.29%

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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