Subereaphenol B

Details

• Internal ID: aee3676c-602f-4a40-9673-3b332865cde4
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: methyl 2-(3,5-dibromo-2,4-dihydroxyphenyl)acetate
• SMILES (Canonical): COC(=O)CC1=CC(=C(C(=C1O)Br)O)Br
• SMILES (Isomeric): COC(=O)CC1=CC(=C(C(=C1O)Br)O)Br
• InChI: InChI=1S/C9H8Br2O4/c1-15-6(12)3-4-2-5(10)9(14)7(11)8(4)13/h2,13-14H,3H2,1H3
• InChI Key: RMRNQYDAEAONQT-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₈Br₂O₄
• Molecular Weight: 339.96 g/mol
• Exact Mass: 339.87688 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.34
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• CHEMBL447693

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9666	96.66%
Caco-2	+	0.6688	66.88%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8195	81.95%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.8843	88.43%
OATP1B3 inhibitior	+	0.9369	93.69%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7516	75.16%
P-glycoprotein inhibitior	-	0.9683	96.83%
P-glycoprotein substrate	-	0.8818	88.18%
CYP3A4 substrate	-	0.5847	58.47%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.7898	78.98%
CYP3A4 inhibition	-	0.8030	80.30%
CYP2C9 inhibition	-	0.6409	64.09%
CYP2C19 inhibition	-	0.7652	76.52%
CYP2D6 inhibition	-	0.9249	92.49%
CYP1A2 inhibition	-	0.7193	71.93%
CYP2C8 inhibition	-	0.7722	77.22%
CYP inhibitory promiscuity	-	0.7221	72.21%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6951	69.51%
Carcinogenicity (trinary)	Non-required	0.5580	55.80%
Eye corrosion	-	0.9233	92.33%
Eye irritation	+	0.9901	99.01%
Skin irritation	-	0.5729	57.29%
Skin corrosion	-	0.9497	94.97%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7981	79.81%
Micronuclear	-	0.5014	50.14%
Hepatotoxicity	+	0.6560	65.60%
skin sensitisation	-	0.6983	69.83%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.7492	74.92%
Acute Oral Toxicity (c)	III	0.6825	68.25%
Estrogen receptor binding	+	0.5353	53.53%
Androgen receptor binding	+	0.5999	59.99%
Thyroid receptor binding	-	0.7488	74.88%
Glucocorticoid receptor binding	+	0.5986	59.86%
Aromatase binding	-	0.7330	73.30%
PPAR gamma	-	0.5113	51.13%
Honey bee toxicity	-	0.9666	96.66%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9728	97.28%

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	98.75%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.24%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.02%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.13%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.90%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.93%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.28%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	84.89%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.49%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.98%	94.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.31%	95.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.22%	96.00%

Plants that contains it

• Sonchus micranthus

Cross-Links

• PubChem: 25016148
• LOTUS: LTS0086473
• wikiData: Q105241017