[2,4,5-Tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 5-[[1,2,2,15,16,19,20,21,35,36-decahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-14-yl]oxy]-2,3,4-trihydroxybenzoate

Details

• Internal ID: 5b793eab-0bae-4cd0-bac3-b39ba4a9e200
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [2,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 5-[[1,2,2,15,16,19,20,21,35,36-decahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-14-yl]oxy]-2,3,4-trihydroxybenzoate
• InChI: InChI=1S/C82H58O53/c83-28-1-18(2-29(84)50(28)97)69(109)122-16-42-62(127-70(110)19-3-30(85)51(98)31(86)4-19)65(129-71(111)20-5-32(87)52(99)33(88)6-20)67(79(125-42)133-72(112)21-7-34(89)53(100)35(90)8-21)132-78(118)27-14-41(58(105)61(108)49(27)96)124-40-13-25-46(60(107)57(40)104)45-23(11-38(93)55(102)59(45)106)74(114)123-17-43-63-66(130-76(25)116)68(80(126-43)134-73(113)22-9-36(91)54(101)37(92)10-22)131-75(115)24-12-39(94)56(103)64-47(24)48-26(77(117)128-63)15-44(95)81(119,120)82(48,121)135-64/h1-15,42-43,48,62-63,65-68,79-80,83-94,96-108,119-121H,16-17H2
• InChI Key: LKBLMXZXLQWCKR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈₂H₅₈O₅₃
• Molecular Weight: 1891.30 g/mol
• Exact Mass: 1890.1843267 g/mol
• Topological Polar Surface Area (TPSA): 883.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 0.98
• H-Bond Acceptor: 53
• H-Bond Donor: 28
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7413	74.13%
Caco-2	-	0.8552	85.52%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7449	74.49%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7281	72.81%
OATP1B3 inhibitior	+	0.9335	93.35%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9244	92.44%
P-glycoprotein inhibitior	+	0.7421	74.21%
P-glycoprotein substrate	+	0.7470	74.70%
CYP3A4 substrate	+	0.7365	73.65%
CYP2C9 substrate	-	0.7990	79.90%
CYP2D6 substrate	-	0.8693	86.93%
CYP3A4 inhibition	-	0.7949	79.49%
CYP2C9 inhibition	-	0.5840	58.40%
CYP2C19 inhibition	+	0.5105	51.05%
CYP2D6 inhibition	-	0.8218	82.18%
CYP1A2 inhibition	-	0.7607	76.07%
CYP2C8 inhibition	+	0.8312	83.12%
CYP inhibitory promiscuity	-	0.5792	57.92%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5431	54.31%
Eye corrosion	-	0.9853	98.53%
Eye irritation	-	0.8958	89.58%
Skin irritation	-	0.7727	77.27%
Skin corrosion	-	0.9351	93.51%
Ames mutagenesis	-	0.5008	50.08%
Human Ether-a-go-go-Related Gene inhibition	+	0.7396	73.96%
Micronuclear	+	0.7133	71.33%
Hepatotoxicity	-	0.7125	71.25%
skin sensitisation	-	0.7247	72.47%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.9375	93.75%
Acute Oral Toxicity (c)	III	0.5091	50.91%
Estrogen receptor binding	+	0.6481	64.81%
Androgen receptor binding	+	0.7700	77.00%
Thyroid receptor binding	+	0.6911	69.11%
Glucocorticoid receptor binding	+	0.7110	71.10%
Aromatase binding	+	0.6921	69.21%
PPAR gamma	+	0.7640	76.40%
Honey bee toxicity	-	0.6508	65.08%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9766	97.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	99.49%	95.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.46%	91.11%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	98.63%	83.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.20%	86.33%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.01%	96.38%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.48%	94.00%
CHEMBL2581	P07339	Cathepsin D	92.35%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.58%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.64%	99.15%
CHEMBL5255	O00206	Toll-like receptor 4	89.67%	92.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.45%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.70%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.63%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.94%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	86.38%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.90%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	84.62%	91.19%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.52%	94.42%
CHEMBL3194	P02766	Transthyretin	84.49%	90.71%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	84.02%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.90%	99.17%
CHEMBL220	P22303	Acetylcholinesterase	83.82%	94.45%
CHEMBL230	P35354	Cyclooxygenase-2	83.62%	89.63%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.40%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.34%	92.62%
CHEMBL4581	P52732	Kinesin-like protein 1	82.72%	93.18%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.70%	96.95%
CHEMBL4208	P20618	Proteasome component C5	82.55%	90.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.09%	97.21%
CHEMBL2535	P11166	Glucose transporter	81.17%	98.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.97%	100.00%
CHEMBL3891	P07384	Calpain 1	80.80%	93.04%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	80.19%	96.11%

Plants that contains it

• Euphorbia humifusa

Cross-Links

• PubChem: 163035907
• LOTUS: LTS0208015
• wikiData: Q105152951