(-)-murayaquinone B

Details

• Internal ID: 94c18a40-eea9-4517-8077-48d53cfe91e1
• Taxonomy: Benzenoids > Phenanthrenes and derivatives
• IUPAC Name: (3R)-3'-butanoyl-1',8'-dihydroxy-2'-methylspiro[2-benzofuran-3,10'-phenanthrene]-1,9'-dione
• InChI: InChI=1S/C26H20O6/c1-3-7-19(27)16-12-17-14-9-6-11-20(28)21(14)24(30)26(22(17)23(29)13(16)2)18-10-5-4-8-15(18)25(31)32-26/h4-6,8-12,28-29H,3,7H2,1-2H3/t26-/m1/s1
• InChI Key: NIEMWTQGQMRYCB-AREMUKBSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₀O₆
• Molecular Weight: 428.40 g/mol
• Exact Mass: 428.12598835 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 4.67
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9676	96.76%
Caco-2	-	0.7152	71.52%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7716	77.16%
OATP2B1 inhibitior	-	0.5789	57.89%
OATP1B1 inhibitior	+	0.7239	72.39%
OATP1B3 inhibitior	+	0.8856	88.56%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9061	90.61%
P-glycoprotein inhibitior	+	0.5763	57.63%
P-glycoprotein substrate	+	0.5974	59.74%
CYP3A4 substrate	+	0.6011	60.11%
CYP2C9 substrate	+	0.8190	81.90%
CYP2D6 substrate	-	0.8571	85.71%
CYP3A4 inhibition	-	0.8032	80.32%
CYP2C9 inhibition	-	0.5955	59.55%
CYP2C19 inhibition	-	0.7908	79.08%
CYP2D6 inhibition	-	0.9339	93.39%
CYP1A2 inhibition	-	0.5872	58.72%
CYP2C8 inhibition	+	0.7933	79.33%
CYP inhibitory promiscuity	-	0.7560	75.60%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9143	91.43%
Carcinogenicity (trinary)	Non-required	0.4932	49.32%
Eye corrosion	-	0.9926	99.26%
Eye irritation	-	0.7142	71.42%
Skin irritation	-	0.6979	69.79%
Skin corrosion	-	0.8445	84.45%
Ames mutagenesis	+	0.6146	61.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.6140	61.40%
Micronuclear	-	0.5941	59.41%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.8440	84.40%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.6850	68.50%
Acute Oral Toxicity (c)	III	0.5823	58.23%
Estrogen receptor binding	+	0.7475	74.75%
Androgen receptor binding	-	0.4841	48.41%
Thyroid receptor binding	-	0.6987	69.87%
Glucocorticoid receptor binding	+	0.7099	70.99%
Aromatase binding	-	0.5766	57.66%
PPAR gamma	+	0.7433	74.33%
Honey bee toxicity	-	0.9091	90.91%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9863	98.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.22%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.66%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.04%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.19%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.44%	86.33%
CHEMBL4208	P20618	Proteasome component C5	90.45%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.32%	89.00%
CHEMBL2535	P11166	Glucose transporter	88.79%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	88.35%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.24%	94.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.18%	90.24%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.16%	96.21%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.84%	93.03%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	80.67%	92.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682111
• LOTUS: LTS0207011
• wikiData: Q105179770