Monapurpureusin B

Details

• Internal ID: 651662d3-d23e-4f8b-8a9d-162ca125b5a5
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: (3S)-1-(2,4-dihydroxyphenyl)-3-hydroxybutan-1-one
• InChI: InChI=1S/C10H12O4/c1-6(11)4-9(13)8-3-2-7(12)5-10(8)14/h2-3,5-6,11-12,14H,4H2,1H3/t6-/m0/s1
• InChI Key: QMUDMGGVLLOEKD-LURJTMIESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₄
• Molecular Weight: 196.20 g/mol
• Exact Mass: 196.07355886 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.05
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9551	95.51%
Caco-2	+	0.5952	59.52%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8119	81.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9286	92.86%
OATP1B3 inhibitior	+	0.9757	97.57%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9710	97.10%
P-glycoprotein inhibitior	-	0.9860	98.60%
P-glycoprotein substrate	-	0.7902	79.02%
CYP3A4 substrate	-	0.6963	69.63%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7923	79.23%
CYP3A4 inhibition	+	0.6070	60.70%
CYP2C9 inhibition	-	0.6587	65.87%
CYP2C19 inhibition	-	0.5672	56.72%
CYP2D6 inhibition	-	0.7787	77.87%
CYP1A2 inhibition	+	0.5724	57.24%
CYP2C8 inhibition	-	0.8999	89.99%
CYP inhibitory promiscuity	-	0.7167	71.67%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7722	77.22%
Carcinogenicity (trinary)	Non-required	0.7576	75.76%
Eye corrosion	-	0.8809	88.09%
Eye irritation	+	0.9217	92.17%
Skin irritation	+	0.6039	60.39%
Skin corrosion	-	0.6975	69.75%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8839	88.39%
Micronuclear	-	0.5264	52.64%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	+	0.7278	72.78%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.5073	50.73%
Acute Oral Toxicity (c)	III	0.7449	74.49%
Estrogen receptor binding	-	0.8088	80.88%
Androgen receptor binding	-	0.5204	52.04%
Thyroid receptor binding	-	0.5514	55.14%
Glucocorticoid receptor binding	+	0.5512	55.12%
Aromatase binding	-	0.8426	84.26%
PPAR gamma	-	0.6060	60.60%
Honey bee toxicity	-	0.9567	95.67%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.8800	88.00%
Fish aquatic toxicity	+	0.8680	86.80%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.30%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.49%	96.09%
CHEMBL4208	P20618	Proteasome component C5	92.31%	90.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.40%	91.11%
CHEMBL2535	P11166	Glucose transporter	88.83%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.37%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.96%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	85.35%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.75%	94.45%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.75%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.65%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.47%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.42%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682498
• LOTUS: LTS0045229
• wikiData: Q105224152