[(2R,3R,4S,4aR,10bS)-3,4,8,9,10-pentahydroxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-2-yl]methyl 3,4,5-trihydroxybenzoate

Details

• Internal ID: 164e7b66-223a-4d9c-83d1-3ac3c09a8e89
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives > Galloyl esters
• IUPAC Name: [(2R,3R,4S,4aR,10bS)-3,4,8,9,10-pentahydroxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-2-yl]methyl 3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C3C(O2)C4=C(C(=C(C=C4C(=O)O3)O)O)O)O)O
• SMILES (Isomeric): C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@@H]([C@@H]([C@@H]3[C@@H](O2)C4=C(C(=C(C=C4C(=O)O3)O)O)O)O)O
• InChI: InChI=1S/C20H18O13/c21-7-1-5(2-8(22)12(7)24)19(29)31-4-10-14(26)16(28)18-17(32-10)11-6(20(30)33-18)3-9(23)13(25)15(11)27/h1-3,10,14,16-18,21-28H,4H2/t10-,14+,16+,17+,18-/m1/s1
• InChI Key: BIBHMTRKBIBNBI-YJRMEDIRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₈O₁₃
• Molecular Weight: 466.30 g/mol
• Exact Mass: 466.07474062 g/mol
• Topological Polar Surface Area (TPSA): 224.00 Ų
• XlogP: -0.70

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	98.58%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	94.30%	91.49%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	91.40%	83.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.07%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.94%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	88.22%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.12%	94.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	87.84%	95.64%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.75%	89.00%
CHEMBL2581	P07339	Cathepsin D	85.66%	98.95%
CHEMBL3194	P02766	Transthyretin	85.29%	90.71%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.62%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.95%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.91%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.39%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.05%	90.71%

Plants that contains it

• Rodgersia podophylla

Cross-Links

• PubChem: 163010127
• LOTUS: LTS0212923
• wikiData: Q104936353