Murayaquinone E

Details

• Internal ID: 723f0dbd-5963-4b33-9731-345dd788733d
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Phenanthraquinones
• IUPAC Name: methyl 2-(3-butanoyl-4,8-dihydroxy-9,10-dioxophenanthren-2-yl)acetate
• InChI: InChI=1S/C21H18O7/c1-3-5-13(22)16-10(9-15(24)28-2)8-12-17(20(16)26)11-6-4-7-14(23)18(11)21(27)19(12)25/h4,6-8,23,26H,3,5,9H2,1-2H3
• InChI Key: FJBMAWNRKPOGBI-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₁₈O₇
• Molecular Weight: 382.40 g/mol
• Exact Mass: 382.10525291 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.84
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9674	96.74%
Caco-2	-	0.5568	55.68%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8080	80.80%
OATP2B1 inhibitior	-	0.7128	71.28%
OATP1B1 inhibitior	+	0.8714	87.14%
OATP1B3 inhibitior	+	0.9078	90.78%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.4755	47.55%
P-glycoprotein inhibitior	-	0.7219	72.19%
P-glycoprotein substrate	+	0.5088	50.88%
CYP3A4 substrate	+	0.5768	57.68%
CYP2C9 substrate	+	0.6093	60.93%
CYP2D6 substrate	-	0.8596	85.96%
CYP3A4 inhibition	-	0.8304	83.04%
CYP2C9 inhibition	-	0.6987	69.87%
CYP2C19 inhibition	-	0.7832	78.32%
CYP2D6 inhibition	-	0.8475	84.75%
CYP1A2 inhibition	+	0.8066	80.66%
CYP2C8 inhibition	+	0.6976	69.76%
CYP inhibitory promiscuity	-	0.8111	81.11%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9020	90.20%
Carcinogenicity (trinary)	Non-required	0.6570	65.70%
Eye corrosion	-	0.9918	99.18%
Eye irritation	-	0.7607	76.07%
Skin irritation	-	0.7727	77.27%
Skin corrosion	-	0.9050	90.50%
Ames mutagenesis	+	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5121	51.21%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.6461	64.61%
skin sensitisation	-	0.9145	91.45%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.5712	57.12%
Acute Oral Toxicity (c)	III	0.5080	50.80%
Estrogen receptor binding	+	0.6973	69.73%
Androgen receptor binding	-	0.4881	48.81%
Thyroid receptor binding	-	0.6809	68.09%
Glucocorticoid receptor binding	+	0.7631	76.31%
Aromatase binding	-	0.6466	64.66%
PPAR gamma	+	0.8355	83.55%
Honey bee toxicity	-	0.9384	93.84%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9962	99.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.84%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.49%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	94.49%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.76%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.34%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.55%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	89.78%	94.73%
CHEMBL2535	P11166	Glucose transporter	89.54%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.54%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.78%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.67%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.44%	96.00%
CHEMBL4208	P20618	Proteasome component C5	81.81%	90.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.55%	90.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.25%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.54%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682115
• LOTUS: LTS0019150
• wikiData: Q104995972