2,3,5,6-Tetrahydroxybenzyl acetate

Details

• Internal ID: 0fe3d6a2-9173-4362-920e-6c04afb5b581
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzyloxycarbonyls
• IUPAC Name: (2,3,5,6-tetrahydroxyphenyl)methyl acetate
• SMILES (Canonical): CC(=O)OCC1=C(C(=CC(=C1O)O)O)O
• SMILES (Isomeric): CC(=O)OCC1=C(C(=CC(=C1O)O)O)O
• InChI: InChI=1S/C9H10O6/c1-4(10)15-3-5-8(13)6(11)2-7(12)9(5)14/h2,11-14H,3H2,1H3
• InChI Key: VQGGYLASFUBKDK-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₀O₆
• Molecular Weight: 214.17 g/mol
• Exact Mass: 214.04773803 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.57
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

• DTXSID501264208
• 854035-89-5
• 3-[(Acetyloxy)methyl]-1,2,4,5-benzenetetrol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8501	85.01%
Caco-2	-	0.9045	90.45%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8340	83.40%
OATP2B1 inhibitior	-	0.8543	85.43%
OATP1B1 inhibitior	+	0.8614	86.14%
OATP1B3 inhibitior	+	0.9625	96.25%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8413	84.13%
P-glycoprotein inhibitior	-	0.9578	95.78%
P-glycoprotein substrate	-	0.9705	97.05%
CYP3A4 substrate	-	0.6803	68.03%
CYP2C9 substrate	-	0.6075	60.75%
CYP2D6 substrate	-	0.8425	84.25%
CYP3A4 inhibition	-	0.9273	92.73%
CYP2C9 inhibition	-	0.8576	85.76%
CYP2C19 inhibition	-	0.9261	92.61%
CYP2D6 inhibition	-	0.9266	92.66%
CYP1A2 inhibition	-	0.6222	62.22%
CYP2C8 inhibition	-	0.8845	88.45%
CYP inhibitory promiscuity	-	0.8631	86.31%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8323	83.23%
Carcinogenicity (trinary)	Non-required	0.7605	76.05%
Eye corrosion	-	0.9812	98.12%
Eye irritation	+	0.9643	96.43%
Skin irritation	-	0.5206	52.06%
Skin corrosion	-	0.9186	91.86%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7202	72.02%
Micronuclear	-	0.6112	61.12%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.5317	53.17%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.6671	66.71%
Acute Oral Toxicity (c)	III	0.7781	77.81%
Estrogen receptor binding	+	0.7434	74.34%
Androgen receptor binding	+	0.7639	76.39%
Thyroid receptor binding	-	0.7442	74.42%
Glucocorticoid receptor binding	+	0.6948	69.48%
Aromatase binding	-	0.6097	60.97%
PPAR gamma	-	0.6941	69.41%
Honey bee toxicity	-	0.9644	96.44%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6550	65.50%
Fish aquatic toxicity	+	0.9678	96.78%

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	97.81%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.94%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.60%	99.17%
CHEMBL2581	P07339	Cathepsin D	88.90%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	86.09%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.31%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.96%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.39%	96.95%
CHEMBL4208	P20618	Proteasome component C5	82.34%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.75%	99.15%

Plants that contains it

• Phyllanthus niruri

Cross-Links

• PubChem: 86054418
• LOTUS: LTS0239956
• wikiData: Q105291229