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

Details

• Internal ID: a686c019-32f2-40e5-a0e2-e4d4c5de8ec1
• Taxonomy: Phenylpropanoids and polyketides > Tannins
• IUPAC Name: [3-acetyloxy-5-[2,6-diacetyloxy-4-(2,4,6-triacetyloxyphenoxy)phenoxy]-4-[3,5-diacetyloxy-4-(3,4,5-triacetyloxyphenoxy)phenoxy]phenyl] acetate
• InChI: InChI=1S/C54H46O28/c1-23(55)67-35-13-42(71-27(5)59)51(43(14-35)72-28(6)60)80-39-21-47(76-32(10)64)54(48(22-39)77-33(11)65)82-49-16-36(68-24(2)56)15-44(73-29(7)61)53(49)81-38-19-45(74-30(8)62)52(46(20-38)75-31(9)63)79-37-17-40(69-25(3)57)50(78-34(12)66)41(18-37)70-26(4)58/h13-22H,1-12H3
• InChI Key: PEOQIGKYBIWISQ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₄₆O₂₈
• Molecular Weight: 1142.90 g/mol
• Exact Mass: 1142.21756081 g/mol
• Topological Polar Surface Area (TPSA): 353.00 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 7.96
• H-Bond Acceptor: 28
• H-Bond Donor: 0
• Rotatable Bonds: 20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9897	98.97%
Caco-2	-	0.8446	84.46%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8827	88.27%
OATP2B1 inhibitior	+	0.5711	57.11%
OATP1B1 inhibitior	+	0.9317	93.17%
OATP1B3 inhibitior	+	0.9094	90.94%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9819	98.19%
P-glycoprotein inhibitior	+	0.7940	79.40%
P-glycoprotein substrate	-	0.9497	94.97%
CYP3A4 substrate	-	0.6104	61.04%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.8564	85.64%
CYP3A4 inhibition	-	0.8264	82.64%
CYP2C9 inhibition	-	0.8662	86.62%
CYP2C19 inhibition	-	0.7550	75.50%
CYP2D6 inhibition	-	0.9590	95.90%
CYP1A2 inhibition	+	0.8814	88.14%
CYP2C8 inhibition	-	0.7791	77.91%
CYP inhibitory promiscuity	-	0.5757	57.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7297	72.97%
Carcinogenicity (trinary)	Non-required	0.5971	59.71%
Eye corrosion	-	0.9699	96.99%
Eye irritation	-	0.8882	88.82%
Skin irritation	-	0.8724	87.24%
Skin corrosion	-	0.9814	98.14%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8123	81.23%
Micronuclear	+	0.5807	58.07%
Hepatotoxicity	+	0.6449	64.49%
skin sensitisation	-	0.8985	89.85%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.5386	53.86%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.7265	72.65%
Acute Oral Toxicity (c)	III	0.7509	75.09%
Estrogen receptor binding	+	0.8077	80.77%
Androgen receptor binding	+	0.5714	57.14%
Thyroid receptor binding	+	0.6058	60.58%
Glucocorticoid receptor binding	+	0.7447	74.47%
Aromatase binding	+	0.6472	64.72%
PPAR gamma	+	0.7152	71.52%
Honey bee toxicity	-	0.7020	70.20%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5749	57.49%
Fish aquatic toxicity	+	0.9955	99.55%

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	91.25%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.14%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	87.72%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.86%	99.17%
CHEMBL4208	P20618	Proteasome component C5	85.68%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.59%	95.56%
CHEMBL2581	P07339	Cathepsin D	82.86%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.27%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	81.71%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.94%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16182808
• LOTUS: LTS0240352
• wikiData: Q105207242