Murayaquinone D

Details

• Internal ID: 02a2dd3c-9ea7-4eec-bb3c-402144ca8cfa
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Phenanthraquinones
• IUPAC Name: 6-butanoyl-1-hydroxy-7-methylphenanthrene-9,10-dione
• InChI: InChI=1S/C19H16O4/c1-3-5-15(20)12-9-13-11-6-4-7-16(21)17(11)19(23)18(22)14(13)8-10(12)2/h4,6-9,21H,3,5H2,1-2H3
• InChI Key: QNUNTIDDRAUQDB-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₆O₄
• Molecular Weight: 308.30 g/mol
• Exact Mass: 308.10485899 g/mol
• Topological Polar Surface Area (TPSA): 71.40 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.73
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• RefChem:160090
• CHEBI:226168
• 6-butanoyl-1-hydroxy-7-methylphenanthrene-9,10-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9884	98.84%
Caco-2	+	0.6781	67.81%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8105	81.05%
OATP2B1 inhibitior	-	0.7177	71.77%
OATP1B1 inhibitior	+	0.9103	91.03%
OATP1B3 inhibitior	+	0.9392	93.92%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6290	62.90%
P-glycoprotein inhibitior	-	0.8594	85.94%
P-glycoprotein substrate	-	0.7641	76.41%
CYP3A4 substrate	-	0.5386	53.86%
CYP2C9 substrate	-	0.7974	79.74%
CYP2D6 substrate	-	0.8037	80.37%
CYP3A4 inhibition	-	0.9109	91.09%
CYP2C9 inhibition	-	0.5244	52.44%
CYP2C19 inhibition	-	0.7746	77.46%
CYP2D6 inhibition	-	0.8918	89.18%
CYP1A2 inhibition	+	0.8504	85.04%
CYP2C8 inhibition	+	0.5194	51.94%
CYP inhibitory promiscuity	-	0.7721	77.21%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8943	89.43%
Carcinogenicity (trinary)	Non-required	0.5554	55.54%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.7561	75.61%
Skin irritation	-	0.6997	69.97%
Skin corrosion	-	0.8668	86.68%
Ames mutagenesis	+	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6230	62.30%
Micronuclear	-	0.6841	68.41%
Hepatotoxicity	+	0.7229	72.29%
skin sensitisation	-	0.7594	75.94%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.4837	48.37%
Acute Oral Toxicity (c)	III	0.7244	72.44%
Estrogen receptor binding	+	0.7358	73.58%
Androgen receptor binding	-	0.6527	65.27%
Thyroid receptor binding	-	0.6497	64.97%
Glucocorticoid receptor binding	+	0.7032	70.32%
Aromatase binding	-	0.5977	59.77%
PPAR gamma	+	0.7721	77.21%
Honey bee toxicity	-	0.9717	97.17%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9854	98.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.97%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.06%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.94%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.37%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.30%	86.33%
CHEMBL2535	P11166	Glucose transporter	89.86%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	89.55%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.11%	89.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.52%	93.03%
CHEMBL1907	P15144	Aminopeptidase N	88.33%	93.31%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.12%	96.21%
CHEMBL4208	P20618	Proteasome component C5	81.52%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.43%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	80.45%	92.08%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.09%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682114
• LOTUS: LTS0025935
• wikiData: Q105224664