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

Details

• Internal ID: 7bc62d47-7aac-482c-8a1f-39bc50d93a2d
• Taxonomy: Phenylpropanoids and polyketides > Tannins
• IUPAC Name: [3-[2,6-diacetyloxy-4-(2,4,6-triacetyloxyphenoxy)phenoxy]-5-(2,4,6-triacetyloxyphenoxy)phenyl] acetate
• SMILES (Canonical): CC(=O)OC1=CC(=CC(=C1)OC2=C(C=C(C=C2OC(=O)C)OC(=O)C)OC(=O)C)OC3=C(C=C(C=C3OC(=O)C)OC4=C(C=C(C=C4OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• SMILES (Isomeric): CC(=O)OC1=CC(=CC(=C1)OC2=C(C=C(C=C2OC(=O)C)OC(=O)C)OC(=O)C)OC3=C(C=C(C=C3OC(=O)C)OC4=C(C=C(C=C4OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C42H36O21/c1-19(43)52-28-10-29(61-40-34(55-22(4)46)13-31(53-20(2)44)14-35(40)56-23(5)47)12-30(11-28)62-41-38(59-26(8)50)17-33(18-39(41)60-27(9)51)63-42-36(57-24(6)48)15-32(54-21(3)45)16-37(42)58-25(7)49/h10-18H,1-9H3
• InChI Key: RYGVPRMEPIUXRI-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₃₆O₂₁
• Molecular Weight: 876.70 g/mol
• Exact Mass: 876.17490815 g/mol
• Topological Polar Surface Area (TPSA): 264.00 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 6.39
• H-Bond Acceptor: 21
• 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	+	0.9897	98.97%
Caco-2	-	0.8189	81.89%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8827	88.27%
OATP2B1 inhibitior	-	0.8608	86.08%
OATP1B1 inhibitior	+	0.9461	94.61%
OATP1B3 inhibitior	+	0.9094	90.94%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9635	96.35%
P-glycoprotein inhibitior	+	0.8331	83.31%
P-glycoprotein substrate	-	0.9728	97.28%
CYP3A4 substrate	-	0.6484	64.84%
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	-	0.8023	80.23%
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	-	0.8679	86.79%
Skin irritation	-	0.8724	87.24%
Skin corrosion	-	0.9814	98.14%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7585	75.85%
Micronuclear	+	0.5807	58.07%
Hepatotoxicity	+	0.7160	71.60%
skin sensitisation	-	0.8985	89.85%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	-	0.5386	53.86%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.7651	76.51%
Acute Oral Toxicity (c)	III	0.7509	75.09%
Estrogen receptor binding	+	0.8274	82.74%
Androgen receptor binding	+	0.5538	55.38%
Thyroid receptor binding	+	0.6028	60.28%
Glucocorticoid receptor binding	+	0.7975	79.75%
Aromatase binding	+	0.6481	64.81%
PPAR gamma	+	0.7042	70.42%
Honey bee toxicity	-	0.6866	68.66%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6004	60.04%
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	91.03%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.97%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.06%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.77%	99.17%
CHEMBL4208	P20618	Proteasome component C5	84.95%	90.00%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	84.62%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.27%	86.33%
CHEMBL2581	P07339	Cathepsin D	81.69%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23426767
• LOTUS: LTS0166967
• wikiData: Q105247557