[2,4,5-Tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[1,13,14,15,19,20,34,35,39,39-decahydroxy-2,5,10,23,31-pentaoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-18-yl]oxy]-3,4,5-trihydroxybenzoate

Details

• Internal ID: fcd2fa89-7c9e-4121-8271-f910857a34e7
• 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] 2-[[1,13,14,15,19,20,34,35,39,39-decahydroxy-2,5,10,23,31-pentaoxo-28-(3,4,5-trihydroxybenzoyl)oxy-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-18-yl]oxy]-3,4,5-trihydroxybenzoate
• InChI: InChI=1S/C82H58O53/c83-28-1-18(2-29(84)49(28)98)69(109)122-16-42-61(127-70(110)19-3-30(85)50(99)31(86)4-19)65(129-71(111)20-5-32(87)51(100)33(88)6-20)67(79(124-42)133-72(112)21-7-34(89)52(101)35(90)8-21)132-78(118)27-14-39(94)55(104)59(108)60(27)126-63-46-24(12-40(95)56(63)105)74(114)123-17-43-62-66(130-75(115)23-11-38(93)54(103)58(107)45(23)46)68(80(125-43)134-73(113)22-9-36(91)53(102)37(92)10-22)131-76(116)25-13-41(96)57(106)64-47(25)48-26(77(117)128-62)15-44(97)82(121,135-64)81(48,119)120/h1-15,42-43,48,61-62,65-68,79-80,83-96,98-108,119-121H,16-17H2
• InChI Key: XRRJXSLEYJPIRL-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: 2.10
• 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	+	0.6080	60.80%
Caco-2	-	0.8553	85.53%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6661	66.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7111	71.11%
OATP1B3 inhibitior	+	0.9283	92.83%
MATE1 inhibitior	-	0.6200	62.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9189	91.89%
P-glycoprotein inhibitior	+	0.7422	74.22%
P-glycoprotein substrate	+	0.7264	72.64%
CYP3A4 substrate	+	0.7333	73.33%
CYP2C9 substrate	-	0.8010	80.10%
CYP2D6 substrate	-	0.8673	86.73%
CYP3A4 inhibition	-	0.8838	88.38%
CYP2C9 inhibition	-	0.6411	64.11%
CYP2C19 inhibition	-	0.5768	57.68%
CYP2D6 inhibition	-	0.8611	86.11%
CYP1A2 inhibition	-	0.8362	83.62%
CYP2C8 inhibition	+	0.8385	83.85%
CYP inhibitory promiscuity	-	0.7264	72.64%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6233	62.33%
Eye corrosion	-	0.9863	98.63%
Eye irritation	-	0.8958	89.58%
Skin irritation	-	0.7760	77.60%
Skin corrosion	-	0.9397	93.97%
Ames mutagenesis	-	0.5854	58.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7467	74.67%
Micronuclear	+	0.6933	69.33%
Hepatotoxicity	-	0.7322	73.22%
skin sensitisation	-	0.7348	73.48%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.8757	87.57%
Acute Oral Toxicity (c)	III	0.5108	51.08%
Estrogen receptor binding	+	0.6495	64.95%
Androgen receptor binding	+	0.7649	76.49%
Thyroid receptor binding	+	0.6914	69.14%
Glucocorticoid receptor binding	+	0.7065	70.65%
Aromatase binding	+	0.6925	69.25%
PPAR gamma	+	0.7537	75.37%
Honey bee toxicity	-	0.6817	68.17%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9674	96.74%

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	99.63%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	99.40%	95.17%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	97.74%	83.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.44%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.43%	94.00%
CHEMBL2581	P07339	Cathepsin D	91.21%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.75%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.73%	99.15%
CHEMBL5255	O00206	Toll-like receptor 4	88.44%	92.50%
CHEMBL1951	P21397	Monoamine oxidase A	87.85%	91.49%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	87.14%	94.42%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	86.00%	96.37%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.65%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.31%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.93%	97.25%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.54%	91.07%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.35%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.21%	92.62%
CHEMBL340	P08684	Cytochrome P450 3A4	83.34%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.19%	95.56%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	82.86%	80.33%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	82.79%	95.64%
CHEMBL4208	P20618	Proteasome component C5	82.58%	90.00%
CHEMBL1781	P11387	DNA topoisomerase I	82.06%	97.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.77%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.40%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.27%	99.17%
CHEMBL4581	P52732	Kinesin-like protein 1	81.15%	93.18%
CHEMBL3891	P07384	Calpain 1	81.08%	93.04%
CHEMBL3401	O75469	Pregnane X receptor	80.96%	94.73%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.78%	97.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.10%	97.21%

Plants that contains it

• Euphorbia watanabei

Cross-Links

• PubChem: 162893759
• LOTUS: LTS0115953
• wikiData: Q105340698