5-Hydroxyisoavrainvilleol

Details

• Internal ID: 8eba4de9-b89a-4e39-903e-d8dcf73790ef
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylmethanes
• IUPAC Name: 3-bromo-4-[(3-bromo-4,5-dihydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,2-diol
• InChI: InChI=1S/C14H12Br2O5/c15-9-2-6(3-10(18)13(9)20)1-8-7(5-17)4-11(19)14(21)12(8)16/h2-4,17-21H,1,5H2
• InChI Key: SEXYDDXUERLOFL-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₂Br₂O₅
• Molecular Weight: 420.05 g/mol
• Exact Mass: 419.90310 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.12
• H-Bond Acceptor: 5
• H-Bond Donor: 5
• Rotatable Bonds: 3

Synonyms

• 111537-53-2
• 3-Bromo-4-((3-bromo-4,5-dihydroxyphenyl)methyl)-5-(hydroxymethyl)-1,2-benzenediol
• 3-bromo-4-[(3-bromo-4,5-dihydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,2-diol
• 1,2-Benzenediol, 3-bromo-4-((3-bromo-4,5-dihydroxyphenyl)methyl)-5-(hydroxymethyl)-
• 5'-Hydroxyisoavrainvilleol
• CHEMBL476883
• DTXSID80149688

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9016	90.16%
Caco-2	-	0.7031	70.31%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8347	83.47%
OATP2B1 inhibitior	+	0.5872	58.72%
OATP1B1 inhibitior	+	0.8377	83.77%
OATP1B3 inhibitior	+	0.9164	91.64%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5856	58.56%
P-glycoprotein inhibitior	-	0.9380	93.80%
P-glycoprotein substrate	-	0.9128	91.28%
CYP3A4 substrate	-	0.5723	57.23%
CYP2C9 substrate	-	0.8100	81.00%
CYP2D6 substrate	-	0.6780	67.80%
CYP3A4 inhibition	+	0.5277	52.77%
CYP2C9 inhibition	+	0.7196	71.96%
CYP2C19 inhibition	+	0.5491	54.91%
CYP2D6 inhibition	-	0.8152	81.52%
CYP1A2 inhibition	+	0.7557	75.57%
CYP2C8 inhibition	-	0.6164	61.64%
CYP inhibitory promiscuity	+	0.7069	70.69%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6872	68.72%
Carcinogenicity (trinary)	Non-required	0.5470	54.70%
Eye corrosion	-	0.9594	95.94%
Eye irritation	+	0.9202	92.02%
Skin irritation	-	0.6694	66.94%
Skin corrosion	-	0.9260	92.60%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6914	69.14%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	+	0.5052	50.52%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.9191	91.91%
Acute Oral Toxicity (c)	III	0.6656	66.56%
Estrogen receptor binding	+	0.6382	63.82%
Androgen receptor binding	+	0.7470	74.70%
Thyroid receptor binding	+	0.5785	57.85%
Glucocorticoid receptor binding	+	0.7809	78.09%
Aromatase binding	+	0.6966	69.66%
PPAR gamma	+	0.8369	83.69%
Honey bee toxicity	-	0.9179	91.79%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9931	99.31%

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	99.43%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	97.54%	95.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.66%	99.15%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.65%	93.99%
CHEMBL2581	P07339	Cathepsin D	84.81%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.77%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.19%	94.45%
CHEMBL4208	P20618	Proteasome component C5	82.83%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.30%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.15%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 3081007
• LOTUS: LTS0163020
• wikiData: Q83015545