Nhuwnfddclzkpa-nscuhmnnsa-

Details

• Internal ID: 587ce072-eb26-4ef1-9440-a380cc786f56
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives
• IUPAC Name: (E)-4-(2,3-dibromo-4,5-dihydroxyphenyl)but-3-en-2-one
• InChI: InChI=1S/C10H8Br2O3/c1-5(13)2-3-6-4-7(14)10(15)9(12)8(6)11/h2-4,14-15H,1H3/b3-2+
• InChI Key: NHUWNFDDCLZKPA-NSCUHMNNSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₈Br₂O₃
• Molecular Weight: 335.98 g/mol
• Exact Mass: 335.88197 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.23
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• NHUWNFDDCLZKPA-NSCUHMNNSA-
• (e)-4-(2,3-dibromo-4,5-dihydroxyphenyl) but-3-en-2-one
• InChI=1/C10H8Br2O3/c1-5(13)2-3-6-4-7(14)10(15)9(12)8(6)11/h2-4,14-15H,1H3/b3-2+

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9932	99.32%
Caco-2	+	0.7065	70.65%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8680	86.80%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8737	87.37%
OATP1B3 inhibitior	+	0.9686	96.86%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.5942	59.42%
P-glycoprotein inhibitior	-	0.9814	98.14%
P-glycoprotein substrate	-	0.9590	95.90%
CYP3A4 substrate	-	0.6077	60.77%
CYP2C9 substrate	-	0.8041	80.41%
CYP2D6 substrate	-	0.8337	83.37%
CYP3A4 inhibition	-	0.6655	66.55%
CYP2C9 inhibition	+	0.6046	60.46%
CYP2C19 inhibition	-	0.6622	66.22%
CYP2D6 inhibition	-	0.9154	91.54%
CYP1A2 inhibition	+	0.6588	65.88%
CYP2C8 inhibition	-	0.7862	78.62%
CYP inhibitory promiscuity	-	0.5778	57.78%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6884	68.84%
Carcinogenicity (trinary)	Non-required	0.4187	41.87%
Eye corrosion	+	0.7305	73.05%
Eye irritation	+	0.9535	95.35%
Skin irritation	+	0.7042	70.42%
Skin corrosion	-	0.6516	65.16%
Ames mutagenesis	-	0.5054	50.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7535	75.35%
Micronuclear	+	0.8029	80.29%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	+	0.8392	83.92%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	-	0.6272	62.72%
Acute Oral Toxicity (c)	III	0.8223	82.23%
Estrogen receptor binding	+	0.7039	70.39%
Androgen receptor binding	+	0.5932	59.32%
Thyroid receptor binding	+	0.5167	51.67%
Glucocorticoid receptor binding	+	0.6833	68.33%
Aromatase binding	-	0.6416	64.16%
PPAR gamma	+	0.6547	65.47%
Honey bee toxicity	-	0.9460	94.60%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9889	98.89%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.80%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.94%	95.56%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	88.21%	98.11%
CHEMBL3401	O75469	Pregnane X receptor	86.96%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.18%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.81%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.68%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.65%	96.00%
CHEMBL3194	P02766	Transthyretin	83.64%	90.71%
CHEMBL2581	P07339	Cathepsin D	82.45%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.14%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.63%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11232963
• LOTUS: LTS0095618
• wikiData: Q105179605