Nonagalloylglucose

Details

• Internal ID: 6740db52-ba00-40d8-86d6-5e76768a93bc
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: [(2R,3R,4S,5S)-2-(hydroxymethyl)-1,6,7-trioxo-3,4,5-tris(3,4,5-trihydroxybenzoyl)-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-1,7-bis(3,4,5-trihydroxyphenyl)heptan-2-yl] 3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1=C(C=C(C(=C1O)O)O)C(=O)C(=O)C(C(=O)C2=CC(=C(C(=C2)O)O)O)(C(C(=O)C3=CC(=C(C(=C3)O)O)O)(C(C(=O)C4=CC(=C(C(=C4)O)O)O)(C(CO)(C(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O
• SMILES (Isomeric): C1=C(C=C(C(=C1O)O)O)C(=O)C(=O)[C@@](C(=O)C2=CC(=C(C(=C2)O)O)O)([C@](C(=O)C3=CC(=C(C(=C3)O)O)O)([C@@](C(=O)C4=CC(=C(C(=C4)O)O)O)([C@](CO)(C(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O
• InChI: InChI=1S/C69H48O42/c70-19-66(57(99)21-3-31(73)49(91)32(74)4-21,108-62(104)25-11-39(81)53(95)40(82)12-25)68(59(101)23-7-35(77)51(93)36(78)8-23,110-64(106)27-15-43(85)55(97)44(86)16-27)69(60(102)24-9-37(79)52(94)38(80)10-24,111-65(107)28-17-45(87)56(98)46(88)18-28)67(58(100)22-5-33(75)50(92)34(76)6-22,109-63(105)26-13-41(83)54(96)42(84)14-26)61(103)47(89)20-1-29(71)48(90)30(72)2-20/h1-18,70-88,90-98H,19H2/t66-,67-,68+,69+/m0/s1
• InChI Key: GCTQKIHMURRLCN-FPNCMRKBSA-N
• Popularity: 16 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₉H₄₈O₄₂
• Molecular Weight: 1549.10 g/mol
• Exact Mass: 1548.1620155 g/mol
• Topological Polar Surface Area (TPSA): 774.00 Ų
• XlogP: 2.40

Synonyms

• SCHEMBL4800186

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	97.79%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.33%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.01%	86.33%
CHEMBL3194	P02766	Transthyretin	87.55%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.95%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.62%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	80.87%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.21%	94.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.01%	100.00%

Plants that contains it

• Paeonia lactiflora
• Rhus chinensis

Cross-Links

• PubChem: 53831489
• LOTUS: LTS0221105
• wikiData: Q104397749