Mansoquinone

Details

• Internal ID: 89257e0f-2edf-4591-b5c3-3c9133ea014d
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones
• IUPAC Name: 2-butanoyl-1,8-dihydroxy-3-methylanthracene-9,10-dione
• InChI: InChI=1S/C19H16O5/c1-3-5-12(20)14-9(2)8-11-16(18(14)23)19(24)15-10(17(11)22)6-4-7-13(15)21/h4,6-8,21,23H,3,5H2,1-2H3
• InChI Key: KOVQGNIJFMOWIF-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₆O₅
• Molecular Weight: 324.30 g/mol
• Exact Mass: 324.09977361 g/mol
• Topological Polar Surface Area (TPSA): 91.70 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.16
• H-Bond Acceptor: 5
• 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	+	0.9730	97.30%
Caco-2	+	0.6803	68.03%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.8664	86.64%
OATP2B1 inhibitior	-	0.5696	56.96%
OATP1B1 inhibitior	+	0.9102	91.02%
OATP1B3 inhibitior	+	0.9548	95.48%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8321	83.21%
BSEP inhibitior	-	0.4833	48.33%
P-glycoprotein inhibitior	-	0.8804	88.04%
P-glycoprotein substrate	-	0.6629	66.29%
CYP3A4 substrate	+	0.5150	51.50%
CYP2C9 substrate	-	0.7974	79.74%
CYP2D6 substrate	-	0.8037	80.37%
CYP3A4 inhibition	-	0.8136	81.36%
CYP2C9 inhibition	+	0.5523	55.23%
CYP2C19 inhibition	-	0.6699	66.99%
CYP2D6 inhibition	-	0.7786	77.86%
CYP1A2 inhibition	+	0.8012	80.12%
CYP2C8 inhibition	+	0.5496	54.96%
CYP inhibitory promiscuity	-	0.5743	57.43%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8354	83.54%
Carcinogenicity (trinary)	Non-required	0.5905	59.05%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.5755	57.55%
Skin irritation	-	0.7175	71.75%
Skin corrosion	-	0.8356	83.56%
Ames mutagenesis	+	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5903	59.03%
Micronuclear	-	0.6241	62.41%
Hepatotoxicity	+	0.6802	68.02%
skin sensitisation	-	0.8431	84.31%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.6264	62.64%
Acute Oral Toxicity (c)	III	0.6089	60.89%
Estrogen receptor binding	+	0.7517	75.17%
Androgen receptor binding	-	0.6254	62.54%
Thyroid receptor binding	-	0.6660	66.60%
Glucocorticoid receptor binding	+	0.8217	82.17%
Aromatase binding	-	0.5336	53.36%
PPAR gamma	+	0.7853	78.53%
Honey bee toxicity	-	0.9751	97.51%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9913	99.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.07%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	96.30%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.13%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.07%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.70%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.98%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	91.33%	94.73%
CHEMBL2535	P11166	Glucose transporter	88.95%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.88%	86.33%
CHEMBL1907	P15144	Aminopeptidase N	84.02%	93.31%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.57%	93.03%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.47%	96.09%
CHEMBL4208	P20618	Proteasome component C5	81.91%	90.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.24%	93.65%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.02%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.48%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584241
• LOTUS: LTS0181762
• wikiData: Q77281381