Vidalol B

Details

• Internal ID: 37230936-056b-44a6-a709-84fea723bf37
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: 2-bromo-4,6-bis[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]benzene-1,3,5-triol
• SMILES (Canonical): C1=C(C(=C(C(=C1O)O)Br)Br)CC2=C(C(=C(C(=C2O)Br)O)CC3=CC(=C(C(=C3Br)Br)O)O)O
• SMILES (Isomeric): C1=C(C(=C(C(=C1O)O)Br)Br)CC2=C(C(=C(C(=C2O)Br)O)CC3=CC(=C(C(=C3Br)Br)O)O)O
• InChI: InChI=1S/C20H13Br5O7/c21-11-5(3-9(26)19(31)13(11)23)1-7-16(28)8(18(30)15(25)17(7)29)2-6-4-10(27)20(32)14(24)12(6)22/h3-4,26-32H,1-2H2
• InChI Key: KNHOTGMNAPTUGT-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₃Br₅O₇
• Molecular Weight: 764.80 g/mol
• Exact Mass: 763.65372 g/mol
• Topological Polar Surface Area (TPSA): 142.00 Ų
• XlogP: 6.70
• Atomic LogP (AlogP): 6.62
• H-Bond Acceptor: 7
• H-Bond Donor: 7
• Rotatable Bonds: 4

Synonyms

• 137182-40-2
• 2-bromo-4,6-bis[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]benzene-1,3,5-triol
• CHEMBL477748
• DTXSID70160100
• BDBM50386175
• 1,3,5-Benzenetriol, 2-bromo-4,6-bis((2,3-dibromo-5-dihydroxyphenyl)methyl)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7918	79.18%
Caco-2	-	0.8032	80.32%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6925	69.25%
OATP2B1 inhibitior	+	0.7210	72.10%
OATP1B1 inhibitior	+	0.8068	80.68%
OATP1B3 inhibitior	+	0.9350	93.50%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.6715	67.15%
P-glycoprotein inhibitior	-	0.7239	72.39%
P-glycoprotein substrate	-	0.9596	95.96%
CYP3A4 substrate	-	0.6661	66.61%
CYP2C9 substrate	-	0.8012	80.12%
CYP2D6 substrate	+	0.3716	37.16%
CYP3A4 inhibition	-	0.5844	58.44%
CYP2C9 inhibition	+	0.5585	55.85%
CYP2C19 inhibition	-	0.6612	66.12%
CYP2D6 inhibition	-	0.8617	86.17%
CYP1A2 inhibition	-	0.5107	51.07%
CYP2C8 inhibition	-	0.7551	75.51%
CYP inhibitory promiscuity	+	0.6178	61.78%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7134	71.34%
Carcinogenicity (trinary)	Non-required	0.5246	52.46%
Eye corrosion	-	0.9599	95.99%
Eye irritation	+	0.5949	59.49%
Skin irritation	-	0.5938	59.38%
Skin corrosion	-	0.8780	87.80%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8814	88.14%
Micronuclear	+	0.5559	55.59%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	+	0.5793	57.93%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.7697	76.97%
Acute Oral Toxicity (c)	III	0.6208	62.08%
Estrogen receptor binding	+	0.8527	85.27%
Androgen receptor binding	+	0.7633	76.33%
Thyroid receptor binding	+	0.5713	57.13%
Glucocorticoid receptor binding	+	0.7188	71.88%
Aromatase binding	+	0.5299	52.99%
PPAR gamma	+	0.8979	89.79%
Honey bee toxicity	-	0.9114	91.14%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9948	99.48%

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	99.09%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.47%	95.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.00%	99.15%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	87.45%	83.57%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.66%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	82.42%	94.73%
CHEMBL4208	P20618	Proteasome component C5	81.56%	90.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.31%	89.62%
CHEMBL3194	P02766	Transthyretin	80.55%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132037
• LOTUS: LTS0212395
• wikiData: Q83028478