[3-Acetyloxy-5-[2,4,6-triacetyloxy-3-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenyl]phenoxy]phenyl] acetate

Details

• Internal ID: a57f8be3-b0f0-4e5d-97d1-bff4f2262141
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Terphenyls > M-terphenyls
• IUPAC Name: [3-acetyloxy-5-[2,4,6-triacetyloxy-3-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenyl]phenoxy]phenyl] acetate
• InChI: InChI=1S/C46H40O23/c1-19(47)58-30-12-31(59-20(2)48)14-32(13-30)69-44-39(66-27(9)55)18-38(65-26(8)54)43(46(44)68-29(11)57)42-37(64-25(7)53)17-36(63-24(6)52)41(45(42)67-28(10)56)40-34(61-22(4)50)15-33(60-21(3)49)16-35(40)62-23(5)51/h12-18H,1-11H3
• InChI Key: UUBUYLAZDLCSBB-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₄₀O₂₃
• Molecular Weight: 960.80 g/mol
• Exact Mass: 960.19603752 g/mol
• Topological Polar Surface Area (TPSA): 299.00 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 5.99
• H-Bond Acceptor: 23
• H-Bond Donor: 0
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9920	99.20%
Caco-2	-	0.8036	80.36%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.9107	91.07%
OATP2B1 inhibitior	-	0.8601	86.01%
OATP1B1 inhibitior	+	0.9055	90.55%
OATP1B3 inhibitior	+	0.8714	87.14%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9572	95.72%
P-glycoprotein inhibitior	+	0.8545	85.45%
P-glycoprotein substrate	-	0.9172	91.72%
CYP3A4 substrate	-	0.5525	55.25%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.8564	85.64%
CYP3A4 inhibition	-	0.8447	84.47%
CYP2C9 inhibition	-	0.8192	81.92%
CYP2C19 inhibition	-	0.7291	72.91%
CYP2D6 inhibition	-	0.9668	96.68%
CYP1A2 inhibition	+	0.8268	82.68%
CYP2C8 inhibition	-	0.6708	67.08%
CYP inhibitory promiscuity	+	0.5116	51.16%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7297	72.97%
Carcinogenicity (trinary)	Non-required	0.5410	54.10%
Eye corrosion	-	0.9840	98.40%
Eye irritation	-	0.8667	86.67%
Skin irritation	-	0.8834	88.34%
Skin corrosion	-	0.9799	97.99%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8489	84.89%
Micronuclear	+	0.6007	60.07%
Hepatotoxicity	+	0.6535	65.35%
skin sensitisation	-	0.9298	92.98%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.5497	54.97%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.7747	77.47%
Acute Oral Toxicity (c)	III	0.7402	74.02%
Estrogen receptor binding	+	0.8296	82.96%
Androgen receptor binding	+	0.6460	64.60%
Thyroid receptor binding	+	0.6341	63.41%
Glucocorticoid receptor binding	+	0.8325	83.25%
Aromatase binding	+	0.6152	61.52%
PPAR gamma	+	0.7016	70.16%
Honey bee toxicity	-	0.7519	75.19%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5004	50.04%
Fish aquatic toxicity	+	0.9965	99.65%

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	92.09%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.52%	96.09%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	88.47%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.53%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.06%	95.56%
CHEMBL4208	P20618	Proteasome component C5	84.57%	90.00%
CHEMBL2581	P07339	Cathepsin D	84.05%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.70%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.23%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162866510
• LOTUS: LTS0170126
• wikiData: Q105279232