Subereaphenol D

Details

• Internal ID: 3b693a72-53fa-410c-8211-cf7830297bf2
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 2-(2-bromo-6-hydroxy-3-methoxyphenyl)acetamide
• SMILES (Canonical): COC1=C(C(=C(C=C1)O)CC(=O)N)Br
• SMILES (Isomeric): COC1=C(C(=C(C=C1)O)CC(=O)N)Br
• InChI: InChI=1S/C9H10BrNO3/c1-14-7-3-2-6(12)5(9(7)10)4-8(11)13/h2-3,12H,4H2,1H3,(H2,11,13)
• InChI Key: MPLYVLNQUBGCNX-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₀BrNO₃
• Molecular Weight: 260.08 g/mol
• Exact Mass: 258.98441 g/mol
• Topological Polar Surface Area (TPSA): 72.60 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.19
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• CHEBI:69836
• subereaphenol
• CHEMBL1813812
• Q27138175

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9956	99.56%
Caco-2	+	0.6889	68.89%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7877	78.77%
OATP2B1 inhibitior	-	0.8608	86.08%
OATP1B1 inhibitior	+	0.9425	94.25%
OATP1B3 inhibitior	+	0.9459	94.59%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9354	93.54%
P-glycoprotein inhibitior	-	0.9839	98.39%
P-glycoprotein substrate	-	0.8863	88.63%
CYP3A4 substrate	-	0.6071	60.71%
CYP2C9 substrate	-	0.7922	79.22%
CYP2D6 substrate	-	0.7493	74.93%
CYP3A4 inhibition	+	0.5912	59.12%
CYP2C9 inhibition	-	0.6482	64.82%
CYP2C19 inhibition	-	0.7352	73.52%
CYP2D6 inhibition	-	0.8226	82.26%
CYP1A2 inhibition	+	0.6063	60.63%
CYP2C8 inhibition	-	0.6795	67.95%
CYP inhibitory promiscuity	-	0.6452	64.52%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6618	66.18%
Carcinogenicity (trinary)	Non-required	0.5477	54.77%
Eye corrosion	-	0.9833	98.33%
Eye irritation	+	0.6162	61.62%
Skin irritation	-	0.7949	79.49%
Skin corrosion	-	0.9712	97.12%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7183	71.83%
Micronuclear	+	0.6118	61.18%
Hepatotoxicity	+	0.6336	63.36%
skin sensitisation	-	0.8400	84.00%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.7535	75.35%
Acute Oral Toxicity (c)	III	0.7181	71.81%
Estrogen receptor binding	+	0.5980	59.80%
Androgen receptor binding	-	0.6013	60.13%
Thyroid receptor binding	-	0.6789	67.89%
Glucocorticoid receptor binding	+	0.7121	71.21%
Aromatase binding	-	0.6015	60.15%
PPAR gamma	+	0.7433	74.33%
Honey bee toxicity	-	0.9667	96.67%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6949	69.49%
Fish aquatic toxicity	-	0.5600	56.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.67%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.19%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.31%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.29%	89.62%
CHEMBL1255126	O15151	Protein Mdm4	89.43%	90.20%
CHEMBL4208	P20618	Proteasome component C5	85.78%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.05%	86.33%
CHEMBL3474	P14555	Phospholipase A2 group IIA	84.71%	94.05%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.49%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.96%	96.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.82%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.83%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.55%	99.15%
CHEMBL2535	P11166	Glucose transporter	80.05%	98.75%

Plants that contains it

• Sonchus micranthus

Cross-Links

• PubChem: 53344603
• LOTUS: LTS0148651
• wikiData: Q27138175