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1,2,6-Trigalloylglucose

PubChem CID: 440308

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Compound Synonyms 1,2,6-Trigalloylglucose, 79886-49-0, 1,2,6-Trigalloyl glucose, 1,2,6-Tri-O-galloyl-beta-D-glucose, 1,2,6-Tri-O-galloylglucose, 1,2,6-tris-O-galloyl-beta-D-glucose, 1-O,2-O,6-O-Trigalloyl-beta-D-glucose, CHEMBL447974, 1,2,6-tris-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose, CHEBI:27395, 1,2,6-Tri-O-galloyl-, A-D-glucose, 1,2,6-trikis-O-galloyl-beta-D-glucose, 1,2,6-tri-O-gallose-beta-D-glucopyranose, C04360, beta-D-Glucopyranose, 1,2,6-tris(3,4,5-trihydroxybenzoate), SCHEMBL2370653, DTXSID901000816, 1,2,6-Tri-galloyl-beta-D-glucose, BDBM50250504, HY-N11285, MT46225, [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate, DA-48991, PD119278, 1,2,6-tri-o-galloyl-beta-d-glucopyranose, CS-0645777, Q4545648, [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate, [4,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)oxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate, NCGC00384822-01![(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 311.0
Hydrogen Bond Donor Count 11.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC(CCC1CCC(CC(C)C2CCCCC2)C(CC(C)C2CCCCC2)C1)C1CCCCC1
Np Classifier Class Gallotannins
Deep Smiles O[C@@H][C@@H]COC=O)cccO)ccc6)O))O))))))))O[C@H][C@@H][C@H]6O))OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O
Heavy Atom Count 45.0
Classyfire Class Tannins
Scaffold Graph Node Level OC(OCC1CCC(OC(O)C2CCCCC2)C(OC(O)C2CCCCC2)O1)C1CCCCC1
Isotope Atom Count 0.0
Molecular Complexity 1010.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Uniprot Id Q72547, Q04759, A3EZJ3, P52020, n.a., Q7ZJM1
Iupac Name [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 0.4
Gsk 4 400 Rule False
Molecular Formula C27H24O18
Scaffold Graph Node Bond Level O=C(OCC1CCC(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)O1)c1ccccc1
Prediction Swissadme 0.0
Inchi Key LLENXGNWVNSBQG-VFTFQOQOSA-N
Silicos It Class Soluble
Fcsp3 0.2222222222222222
Logs -2.638
Rotatable Bond Count 10.0
Logd 0.517
Synonyms 1,2,6-tri-o-galloyl-beta-d-glucose, 1,2,6-tri-o-galloyl-glucose
Esol Class Soluble
Functional Groups CO, cC(=O)OC, cC(=O)O[C@@H](C)OC, cO
Compound Name 1,2,6-Trigalloylglucose
Prediction Hob Swissadme 0.0
Exact Mass 636.096
Formal Charge 0.0
Monoisotopic Mass 636.096
Hydrogen Bond Acceptor Count 18.0
Molecular Weight 636.5
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -3.648920200000003
Inchi InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22+,23-,27+/m1/s1
Smiles C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O
Nring 4.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Phenolic acids (C6-C1)

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