Phloroglucinol triacetate

Details

• Internal ID: cd61d034-d6c0-44f4-85fc-24e5fa2f2b18
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: (3,5-diacetyloxyphenyl) acetate
• InChI: InChI=1S/C12H12O6/c1-7(13)16-10-4-11(17-8(2)14)6-12(5-10)18-9(3)15/h4-6H,1-3H3
• InChI Key: CLWKAMVDWLTMKD-UHFFFAOYSA-N
• Popularity: 24 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₆
• Molecular Weight: 252.22 g/mol
• Exact Mass: 252.06338810 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.46
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• (3,5-diacetyloxyphenyl) acetate
• RefChem:861872
• 673-683-1
• 2999-40-8
• benzene-1,3,5-triyl triacetate
• 1,3,5-triacetoxybenzene
• 1,3,5-Benzenetriol, triacetate
• 3,5-Bis(acetyloxy)phenyl acetate
• Pholoroglucinol Triacetate
• MFCD00017225
• acetic acid 3,5-diacetoxy-phenyl ester
• NSC 16958
• 1,3,5-Benzenetriol,1,3,5-triacetate
• (3,5-diacetoxyphenyl) acetate
• SCHEMBL1451270
• SCHEMBL2010436
• DTXSID60184077
• Acetate, 3,5-di(acetyloxy)phenyl
• HMS1786O10
• NSC16958
• 3,5-Bis(acetyloxy)phenyl acetate #
• NSC-16958
• AKOS001044523
• FP70286
• FS-4102
• 1,3,5-Benzenetriol, 1,3,5-triacetate
• DB-047685
• CS-0272201
• F018974
• Z56896914

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9907	99.07%
Caco-2	+	0.5051	50.51%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8650	86.50%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9685	96.85%
OATP1B3 inhibitior	+	0.9643	96.43%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9238	92.38%
P-glycoprotein inhibitior	-	0.9313	93.13%
P-glycoprotein substrate	-	0.9925	99.25%
CYP3A4 substrate	-	0.7539	75.39%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	-	0.8564	85.64%
CYP3A4 inhibition	-	0.8266	82.66%
CYP2C9 inhibition	-	0.9674	96.74%
CYP2C19 inhibition	-	0.9475	94.75%
CYP2D6 inhibition	-	0.9574	95.74%
CYP1A2 inhibition	-	0.7081	70.81%
CYP2C8 inhibition	-	0.9859	98.59%
CYP inhibitory promiscuity	-	0.8874	88.74%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6100	61.00%
Carcinogenicity (trinary)	Non-required	0.6675	66.75%
Eye corrosion	+	0.5059	50.59%
Eye irritation	+	0.9654	96.54%
Skin irritation	-	0.7067	70.67%
Skin corrosion	-	0.9323	93.23%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7300	73.00%
Micronuclear	-	0.5626	56.26%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.9169	91.69%
Respiratory toxicity	-	0.9222	92.22%
Reproductive toxicity	-	0.5608	56.08%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.7396	73.96%
Acute Oral Toxicity (c)	III	0.7432	74.32%
Estrogen receptor binding	-	0.5263	52.63%
Androgen receptor binding	-	0.7691	76.91%
Thyroid receptor binding	-	0.8127	81.27%
Glucocorticoid receptor binding	-	0.5581	55.81%
Aromatase binding	-	0.5790	57.90%
PPAR gamma	-	0.6164	61.64%
Honey bee toxicity	-	0.7910	79.10%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6755	67.55%
Fish aquatic toxicity	+	0.9627	96.27%

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	93.00%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.98%	96.09%
CHEMBL2581	P07339	Cathepsin D	86.97%	98.95%
CHEMBL4208	P20618	Proteasome component C5	83.89%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	83.18%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.67%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.00%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.98%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76347
• LOTUS: LTS0166179
• wikiData: Q83054951