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

Details

• Internal ID: 26cff2ec-a910-4557-9435-29017eec92ed
• Taxonomy: Phenylpropanoids and polyketides > Tannins
• IUPAC Name: [3,5-diacetyloxy-4-[3,4,5-triacetyloxy-2-[3,5-diacetyloxy-4-[3,4,5-triacetyloxy-2-[3,5-diacetyloxy-4-(3,4,5-triacetyloxyphenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenyl] acetate
• InChI: InChI=1S/C68H58O37/c1-27(69)85-43-17-51(90-32(6)74)61(52(18-43)91-33(7)75)104-57-25-55(94-36(10)78)64(98-40(14)82)68(100-42(16)84)66(57)103-46-23-53(92-34(8)76)62(54(24-46)93-35(9)77)105-58-26-56(95-37(11)79)63(97-39(13)81)67(99-41(15)83)65(58)102-45-21-49(88-30(4)72)60(50(22-45)89-31(5)73)101-44-19-47(86-28(2)70)59(96-38(12)80)48(20-44)87-29(3)71/h17-26H,1-16H3
• InChI Key: HAPIBSDSLLRWAE-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₈H₅₈O₃₇
• Molecular Weight: 1467.20 g/mol
• Exact Mass: 1466.2656928 g/mol
• Topological Polar Surface Area (TPSA): 467.00 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 9.45
• H-Bond Acceptor: 37
• H-Bond Donor: 0
• Rotatable Bonds: 26

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	-	0.8494	84.94%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8827	88.27%
OATP2B1 inhibitior	+	0.5740	57.40%
OATP1B1 inhibitior	+	0.9158	91.58%
OATP1B3 inhibitior	+	0.9094	90.94%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9803	98.03%
P-glycoprotein inhibitior	+	0.7730	77.30%
P-glycoprotein substrate	-	0.8982	89.82%
CYP3A4 substrate	-	0.5921	59.21%
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	-	0.7316	73.16%
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	-	0.8927	89.27%
Skin irritation	-	0.8724	87.24%
Skin corrosion	-	0.9814	98.14%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8212	82.12%
Micronuclear	+	0.5807	58.07%
Hepatotoxicity	+	0.6199	61.99%
skin sensitisation	-	0.8985	89.85%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.5386	53.86%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.6579	65.79%
Acute Oral Toxicity (c)	III	0.7509	75.09%
Estrogen receptor binding	+	0.7894	78.94%
Androgen receptor binding	+	0.6484	64.84%
Thyroid receptor binding	+	0.6314	63.14%
Glucocorticoid receptor binding	+	0.7261	72.61%
Aromatase binding	+	0.6576	65.76%
PPAR gamma	+	0.7245	72.45%
Honey bee toxicity	-	0.7127	71.27%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5849	58.49%
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	90.57%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.94%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.76%	95.56%
CHEMBL4208	P20618	Proteasome component C5	85.75%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.05%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.65%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	84.51%	94.73%
CHEMBL2581	P07339	Cathepsin D	83.10%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.74%	94.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.90%	94.80%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16182806
• LOTUS: LTS0093595
• wikiData: Q105024982