[(2R,3R)-8-[(2R,3S,4S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 4-hydroxy-3,5-dimethoxybenzoate

Details

• Internal ID: bfdf9298-13ae-4285-9102-440157da663f
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Complex tannins
• IUPAC Name: [(2R,3R)-8-[(2R,3S,4S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 4-hydroxy-3,5-dimethoxybenzoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C3=C(C=C(C=C3OC2C4=CC=C(C=C4)O)O)O)C5=C(C=C(C6=C5OC(C(C6)OC(=O)C7=CC(=C(C(=C7)OC)O)OC)C8=CC(=C(C=C8)O)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](C3=C(C=C(C=C3O[C@@H]2C4=CC=C(C=C4)O)O)O)C5=C(C=C(C6=C5O[C@@H]([C@@H](C6)OC(=O)C7=CC(=C(C(=C7)OC)O)OC)C8=CC(=C(C=C8)O)O)O)O)O)O)O
• InChI: InChI=1S/C45H44O19/c1-17-36(53)38(55)39(56)45(60-17)64-43-35(33-27(51)13-22(47)14-29(33)61-41(43)18-4-7-21(46)8-5-18)34-28(52)16-25(49)23-15-32(40(63-42(23)34)19-6-9-24(48)26(50)10-19)62-44(57)20-11-30(58-2)37(54)31(12-20)59-3/h4-14,16-17,32,35-36,38-41,43,45-56H,15H2,1-3H3/t17-,32+,35-,36-,38+,39+,40+,41+,43-,45-/m0/s1
• InChI Key: XBTJDIMYLZJUFV-XKJIMSKFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₄₄O₁₉
• Molecular Weight: 888.80 g/mol
• Exact Mass: 888.24767917 g/mol
• Topological Polar Surface Area (TPSA): 304.00 Ų
• XlogP: 3.40

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	99.52%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.00%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.93%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.39%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.52%	89.00%
CHEMBL4208	P20618	Proteasome component C5	93.59%	90.00%
CHEMBL3194	P02766	Transthyretin	93.31%	90.71%
CHEMBL2535	P11166	Glucose transporter	92.73%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.36%	99.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.75%	97.36%
CHEMBL2581	P07339	Cathepsin D	91.64%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.58%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.23%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.01%	94.00%
CHEMBL2243	O00519	Anandamide amidohydrolase	86.88%	97.53%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.16%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.04%	95.89%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.37%	97.33%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	84.22%	82.38%
CHEMBL3401	O75469	Pregnane X receptor	82.49%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.30%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.17%	96.00%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	81.16%	97.31%

Plants that contains it

• Joannesia princeps

Cross-Links

• PubChem: 162911917
• LOTUS: LTS0057568
• wikiData: Q105324670