1,2,3,16,17,18-Hexahydroxy-5,14-dioxo-5,7,8,11,12,14-hexahydro-10h-8,12-methanodibenzo[j,l][1,4,8]trioxacyclotetradecine-10,11,19-triyl tris(3,4,5-trihydroxybenzoate)

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Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	53d58393-1d19-4f82-b7b9-777854666db6
Taxonomy	Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name	[6,7,8,11,12,13-hexahydroxy-3,16-dioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical)	C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
SMILES (Isomeric)	C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
InChI	InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)64-33-23-9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(8-22(49)30(54)32(25)56)40(61)65-34(33)35(66-37(58)11-3-17(44)27(51)18(45)4-11)41(63-23)67-38(59)12-5-19(46)28(52)20(47)6-12/h1-8,23,33-35,41-56H,9H2
InChI Key	DPBVYZVSXAZMAY-UHFFFAOYSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₄₁H₃₀O₂₆
Molecular Weight	938.70 g/mol
Exact Mass	938.10253106 g/mol
Topological Polar Surface Area (TPSA)	444.00 Å²
XlogP	2.40

Synonyms

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80856-39-9

DTXSID60332990

1,2,4-Tri-O-galloyl-3,6-(R)-hexahydroxydiphenoyl-b-D-glucopyranose

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	98.99%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.82%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.04%	86.33%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	89.80%	83.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.70%	89.00%
CHEMBL2581	P07339	Cathepsin D	88.34%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.07%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.01%	99.17%
CHEMBL4208	P20618	Proteasome component C5	86.81%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.22%	99.23%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	86.13%	95.64%
CHEMBL3401	O75469	Pregnane X receptor	84.39%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.17%	95.56%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	83.05%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.91%	95.89%
CHEMBL3194	P02766	Transthyretin	82.88%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.59%	99.15%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.17%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	81.12%	92.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Euphorbia helioscopia