[3,5-Diacetyloxy-4-[2,4,6-triacetyloxy-3-[3,5-diacetyloxy-2-(3,4,5-triacetyloxyphenoxy)phenoxy]phenyl]phenyl] acetate

Details

• Internal ID: 911d8783-7d5b-4615-9029-c855cb9814e5
• Taxonomy: Phenylpropanoids and polyketides > Tannins
• IUPAC Name: [3,5-diacetyloxy-4-[2,4,6-triacetyloxy-3-[3,5-diacetyloxy-2-(3,4,5-triacetyloxyphenoxy)phenoxy]phenyl]phenyl] acetate
• InChI: InChI=1S/C46H40O24/c1-19(47)58-30-12-33(60-21(3)49)41(34(13-30)61-22(4)50)42-35(62-23(5)51)18-40(66-27(9)55)45(46(42)68-29(11)57)70-39-15-31(59-20(2)48)14-38(65-26(8)54)44(39)69-32-16-36(63-24(6)52)43(67-28(10)56)37(17-32)64-25(7)53/h12-18H,1-11H3
• InChI Key: JMRAJMCHSQMAKA-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₄₀O₂₄
• Molecular Weight: 976.80 g/mol
• Exact Mass: 976.19095214 g/mol
• Topological Polar Surface Area (TPSA): 308.00 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 6.12
• H-Bond Acceptor: 24
• H-Bond Donor: 0
• Rotatable Bonds: 16

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	-	0.8208	82.08%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.9107	91.07%
OATP2B1 inhibitior	-	0.7160	71.60%
OATP1B1 inhibitior	+	0.8895	88.95%
OATP1B3 inhibitior	+	0.8714	87.14%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9660	96.60%
P-glycoprotein inhibitior	+	0.8457	84.57%
P-glycoprotein substrate	-	0.8650	86.50%
CYP3A4 substrate	-	0.5312	53.12%
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	-	0.6319	63.19%
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	-	0.8773	87.73%
Skin irritation	-	0.8834	88.34%
Skin corrosion	-	0.9799	97.99%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8646	86.46%
Micronuclear	+	0.6007	60.07%
Hepatotoxicity	+	0.5824	58.24%
skin sensitisation	-	0.9298	92.98%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	-	0.5497	54.97%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.7560	75.60%
Acute Oral Toxicity (c)	III	0.7402	74.02%
Estrogen receptor binding	+	0.8052	80.52%
Androgen receptor binding	+	0.6359	63.59%
Thyroid receptor binding	+	0.6066	60.66%
Glucocorticoid receptor binding	+	0.8132	81.32%
Aromatase binding	+	0.6106	61.06%
PPAR gamma	+	0.7309	73.09%
Honey bee toxicity	-	0.7262	72.62%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5049	50.49%
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	92.92%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.66%	96.09%
CHEMBL4208	P20618	Proteasome component C5	87.65%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.61%	99.17%
CHEMBL2581	P07339	Cathepsin D	85.06%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.59%	95.56%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	84.45%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.70%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	81.57%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.23%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101938426
• LOTUS: LTS0108407
• wikiData: Q105131602