3,4-Dibromo-5-[[2,4-dihydroxy-6-(hydroxymethyl)-3-methoxyphenyl] methyl]benzene-1,2-diol

Details

• Internal ID: 93ae2ec7-193d-4316-a1b5-592eca27f913
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylmethanes
• IUPAC Name: 3,4-dibromo-5-[[2,4-dihydroxy-6-(hydroxymethyl)-3-methoxyphenyl]methyl]benzene-1,2-diol
• InChI: InChI=1S/C15H14Br2O6/c1-23-15-10(20)4-7(5-18)8(13(15)21)2-6-3-9(19)14(22)12(17)11(6)16/h3-4,18-22H,2,5H2,1H3
• InChI Key: LORWRPGVVXJIGB-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄Br₂O₆
• Molecular Weight: 450.08 g/mol
• Exact Mass: 449.91366 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.13
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7922	79.22%
Caco-2	+	0.5313	53.13%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7449	74.49%
OATP2B1 inhibitior	+	0.5840	58.40%
OATP1B1 inhibitior	+	0.7858	78.58%
OATP1B3 inhibitior	+	0.9489	94.89%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.5286	52.86%
P-glycoprotein inhibitior	-	0.9272	92.72%
P-glycoprotein substrate	-	0.8925	89.25%
CYP3A4 substrate	-	0.5176	51.76%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3585	35.85%
CYP3A4 inhibition	-	0.5881	58.81%
CYP2C9 inhibition	-	0.5349	53.49%
CYP2C19 inhibition	-	0.5410	54.10%
CYP2D6 inhibition	-	0.8299	82.99%
CYP1A2 inhibition	+	0.7228	72.28%
CYP2C8 inhibition	+	0.4764	47.64%
CYP inhibitory promiscuity	+	0.6405	64.05%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7872	78.72%
Carcinogenicity (trinary)	Non-required	0.5763	57.63%
Eye corrosion	-	0.9813	98.13%
Eye irritation	+	0.6233	62.33%
Skin irritation	-	0.7772	77.72%
Skin corrosion	-	0.9352	93.52%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8550	85.50%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	+	0.5285	52.85%
skin sensitisation	-	0.7085	70.85%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.8679	86.79%
Acute Oral Toxicity (c)	III	0.6315	63.15%
Estrogen receptor binding	+	0.8184	81.84%
Androgen receptor binding	+	0.5472	54.72%
Thyroid receptor binding	+	0.5366	53.66%
Glucocorticoid receptor binding	+	0.7671	76.71%
Aromatase binding	+	0.6695	66.95%
PPAR gamma	+	0.7256	72.56%
Honey bee toxicity	-	0.9225	92.25%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9828	98.28%

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	99.41%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.69%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.50%	94.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.28%	93.99%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.65%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.95%	99.17%
CHEMBL4208	P20618	Proteasome component C5	86.69%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.23%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.50%	95.56%
CHEMBL2581	P07339	Cathepsin D	84.06%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	83.31%	94.73%
CHEMBL2885	P07451	Carbonic anhydrase III	82.47%	87.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.30%	95.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.00%	92.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.31%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11293865
• LOTUS: LTS0101866
• wikiData: Q105154881