[(2R,3S,4S,5R,6S)-6-[4,10-dihydroxy-3,9-dimethoxy-6,12-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzo[c][1,5]benzodioxocin-8-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Details

• Internal ID: 5f1286e8-f500-494b-bd12-46216fd56d07
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[4,10-dihydroxy-3,9-dimethoxy-6,12-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzo[c][1,5]benzodioxocin-8-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
• SMILES (Canonical): COC1=C(C=C2C(=C1O)OC(=O)C3=CC(=C(C(=C3OC2=O)O)OC)OC4C(C(C(C(O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O)OC6C(C(C(C(O6)COC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O
• SMILES (Isomeric): COC1=C(C=C2C(=C1O)OC(=O)C3=CC(=C(C(=C3OC2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O
• InChI: InChI=1S/C42H40O28/c1-61-35-19(65-41-29(53)27(51)25(49)21(67-41)9-63-37(57)11-3-15(43)23(47)16(44)4-11)7-13-33(31(35)55)69-40(60)14-8-20(36(62-2)32(56)34(14)70-39(13)59)66-42-30(54)28(52)26(50)22(68-42)10-64-38(58)12-5-17(45)24(48)18(46)6-12/h3-8,21-22,25-30,41-56H,9-10H2,1-2H3/t21-,22-,25-,26-,27+,28+,29-,30-,41-,42-/m1/s1
• InChI Key: ONZYQPWZEUUVIL-ZKJIGGIRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₄₀O₂₈
• Molecular Weight: 992.70 g/mol
• Exact Mass: 992.17061062 g/mol
• Topological Polar Surface Area (TPSA): 444.00 Ų
• XlogP: -1.00

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

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

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	99.11%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.71%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.15%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.09%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.70%	99.17%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	91.82%	83.00%
CHEMBL2581	P07339	Cathepsin D	91.39%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.68%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.48%	94.73%
CHEMBL2535	P11166	Glucose transporter	87.89%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.44%	89.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	85.52%	95.64%
CHEMBL1951	P21397	Monoamine oxidase A	85.43%	91.49%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.07%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.60%	99.23%
CHEMBL5255	O00206	Toll-like receptor 4	82.16%	92.50%
CHEMBL4208	P20618	Proteasome component C5	82.04%	90.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.41%	92.62%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.61%	95.83%

Plants that contains it

• Ardisia japonica

Cross-Links

• PubChem: 162821279
• LOTUS: LTS0270546
• wikiData: Q105195251