2,3-(S)-hexahydroxydiphenoyl-D-glucose

Details

• Internal ID: bac5f65c-e0be-428c-bb31-7baf5e10c7d0
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: 3,4,5,11,14,20,21,22-octahydroxy-13-(hydroxymethyl)-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione
• SMILES (Canonical): C1=C2C(=C(C(=C1O)O)O)C3=C(C(=C(C=C3C(=O)OC4C(C(C(OC4O)CO)O)OC2=O)O)O)O
• SMILES (Isomeric): C1=C2C(=C(C(=C1O)O)O)C3=C(C(=C(C=C3C(=O)OC4C(C(C(OC4O)CO)O)OC2=O)O)O)O
• InChI: InChI=1S/C20H18O14/c21-3-8-13(26)16-17(20(31)32-8)34-19(30)5-2-7(23)12(25)15(28)10(5)9-4(18(29)33-16)1-6(22)11(24)14(9)27/h1-2,8,13,16-17,20-28,31H,3H2
• InChI Key: GEAGRKQCZVLNAU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₈O₁₄
• Molecular Weight: 482.30 g/mol
• Exact Mass: 482.06965524 g/mol
• Topological Polar Surface Area (TPSA): 244.00 Ų
• XlogP: -0.60

Synonyms

• octahydroxy(hydroxymethyl)[?]dione
• Q4596756
• 2,3,4,5,6,7,11,14-Octahydroxy-13-(hydroxymethyl)-10a,13,14,14a-tetrahydro-11H-dibenzo[f,h]pyrano[3,4-b][1,4]dioxecin-9,16-dione

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	99.29%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.76%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.96%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	89.61%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.87%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.47%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.06%	99.15%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.54%	86.92%

Plants that contains it

• Alnus japonica
• Camellia japonica
• Castanopsis fissa
• Elaeagnus umbellata
• Euphorbia thymifolia
• Juglans regia
• Lagerstroemia speciosa
• Mallotus japonicus
• Osbeckia chinensis
• Paeonia lactiflora
• Phyllanthus emblica
• Platycarya strobilacea
• Pleroma semidecandrum
• Punica granatum
• Rhoiptelea chiliantha
• Rubus sanctus
• Stachyurus praecox
• Terminalia catappa
• Terminalia myriocarpa

Cross-Links

• PubChem: 492390
• LOTUS: LTS0149934
• wikiData: Q4596756