Vidalol A

Details

• Internal ID: 76c1950e-41fe-466a-af7c-c0049271dbda
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylmethanes
• IUPAC Name: 2-bromo-4-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]benzene-1,3,5-triol
• InChI: InChI=1S/C13H9Br3O5/c14-9-4(2-8(19)13(21)11(9)16)1-5-6(17)3-7(18)10(15)12(5)20/h2-3,17-21H,1H2
• InChI Key: ILWIINNNOSHNIH-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₉Br₃O₅
• Molecular Weight: 484.92 g/mol
• Exact Mass: 483.79796 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 4.09
• H-Bond Acceptor: 5
• H-Bond Donor: 5
• Rotatable Bonds: 2

Synonyms

• 137182-39-9
• 2-bromo-4-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]benzene-1,3,5-triol
• CHEMBL476884
• DTXSID20160099
• 1,3,5-Benzenetriol, 2-bromo-4-((2,3-dibromo-4,5-dihydroxyphenyl)methyl)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7732	77.32%
Caco-2	-	0.7113	71.13%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6426	64.26%
OATP2B1 inhibitior	-	0.5486	54.86%
OATP1B1 inhibitior	+	0.8248	82.48%
OATP1B3 inhibitior	+	0.9321	93.21%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6655	66.55%
P-glycoprotein inhibitior	-	0.9621	96.21%
P-glycoprotein substrate	-	0.9435	94.35%
CYP3A4 substrate	-	0.6593	65.93%
CYP2C9 substrate	-	0.8012	80.12%
CYP2D6 substrate	+	0.3716	37.16%
CYP3A4 inhibition	+	0.5223	52.23%
CYP2C9 inhibition	+	0.5974	59.74%
CYP2C19 inhibition	-	0.6687	66.87%
CYP2D6 inhibition	-	0.8303	83.03%
CYP1A2 inhibition	+	0.6619	66.19%
CYP2C8 inhibition	-	0.7096	70.96%
CYP inhibitory promiscuity	+	0.7064	70.64%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7234	72.34%
Carcinogenicity (trinary)	Non-required	0.4844	48.44%
Eye corrosion	-	0.9545	95.45%
Eye irritation	+	0.8961	89.61%
Skin irritation	-	0.5575	55.75%
Skin corrosion	-	0.8633	86.33%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4205	42.05%
Micronuclear	+	0.6259	62.59%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	+	0.6460	64.60%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.8495	84.95%
Acute Oral Toxicity (c)	III	0.6143	61.43%
Estrogen receptor binding	-	0.5488	54.88%
Androgen receptor binding	+	0.6280	62.80%
Thyroid receptor binding	+	0.5412	54.12%
Glucocorticoid receptor binding	+	0.6959	69.59%
Aromatase binding	-	0.4937	49.37%
PPAR gamma	+	0.8022	80.22%
Honey bee toxicity	-	0.9018	90.18%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9908	99.08%

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	99.13%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.35%	99.15%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.66%	95.17%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	88.02%	83.57%
CHEMBL3401	O75469	Pregnane X receptor	86.12%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.25%	94.00%
CHEMBL2581	P07339	Cathepsin D	80.48%	98.95%
CHEMBL4208	P20618	Proteasome component C5	80.19%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132036
• LOTUS: LTS0123546
• wikiData: Q83028476