Gallotannin
PubChem CID: 452707
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| Compound Synonyms | 18483-17-5, 1,3,6-tri-O-galloyl-beta-D-glucose, 1,3,6-Tri-O-galloyl-b-D-glucose, 1,3,6-tri-o-galloylglucose, 1,3,6-Tri-O-galloyl-b-D-glucopyranose, 1,3,6-Trigalloylglucose, beta-D-Glucopyranose 1,3,6-trigallate, UNII-O8718334XJ, CHEBI:24182, Glucopyranose, 1,3,6-trigallate, beta-D-, NSC 69861, O8718334XJ, beta-D-Glucopyranose, 1,3,6-tris(3,4,5-trihydroxybenzoate), [(2R,3R,4S,5R,6S)-3,5-dihydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate, Gallotannins, .beta.-D-Glucopyranose, 1,3,6-tris(3,4,5-trihydroxybenzoate), 1,3,6-tri-o-galloyl-beta-d-glucopyranose, NSC-69861, .Tannin, ((2R,3R,4S,5R,6S)-3,5-dihydroxy-4,6-bis((3,4,5-trihydroxybenzoyl)oxy)oxan-2-yl)methyl 3,4,5-trihydroxybenzoate, [(2R,3R,4S,5R,6S)-3,5-dihydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate, MFCD06656305, Tannic acid (Corilagin), 1,3,6-Trigalloyl glucose, CHEMBL389895, MEGxp0_001387, SCHEMBL1004538, 1,3,6-Tri-O-galloyl glucose, DTXSID3041667, ACon1_002062, HY-N6006R, 1,3,6-Tri-O-galloyl--D-glucose, HY-N6006, AKOS015965331, MT12782, 1,3,6-Trigalloyl-?-D-glucose (TGG), NCGC00179867-01, NCGC00179867-02, (2S,3R,4S,5R,6R)-3,5-Dihydroxy-6-(((3,4,5-trihydroxybenzoyl)oxy)methyl)tetrahydro-2H-pyran-2,4-diyl bis(3,4,5-trihydroxybenzoate), 1,3,6-Tri-O-galloyl- beta -D-glucose, AC-20241, DA-49018, MS-30889, .beta.-D-Glucopyranose 1,3,6-trigallate, 1ST166440, J303.464J, NP-005114, CS-0032136, Glucopyranose, 1,3,6-trigallate, .beta.-D-, C17458, E87143, 1,3,6-Tri-O-galloyl-beta-D-glucose (Standard), 1,3,6-Trigalloylglucose, >=95% (LC/MS-ELSD), 1,3,6-TRI-O-GALLOYL-.BETA.-D-GLUCOPYRANOSE, Q13423012, ?-D-Glucopyranose-1,3,6-tris(3,4,5-trihydroxybenzoate), 1,3,6-Tri-O-galloyl-beta-D-glucose, analytical standard, 1,3,6-tris(3,4,5-trihydroxybenzoate)beta-D-glucopyranose, beta-D-Glucopyranose-1,3,6-tris(3,4,5-trihydroxybenzoate, (2S,3R,4S,5R,6R)-3,5-DIHYDROXY-2-(3,4,5-TRIHYDROXYBENZOYLOXY)-6-[(3,4,5-TRIHYDROXYBENZOYLOXY)METHYL]OXAN-4-YL 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(CCC1CC(CC(C)C2CCCCC2)CC(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]6OC=O)cccO)ccc6)O))O))))))))O))OC=O)cccO)ccc6)O))O |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC(OCC1CC(OC(O)C2CCCCC2)CC(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 | P80025 |
| Iupac Name | [(2R,3R,4S,5R,6S)-3,5-dihydroxy-4,6-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(OCC1CC(OC(=O)c2ccccc2)CC(OC(=O)c2ccccc2)O1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RNKMOGIPOMVCHO-SJMVAQJGSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -2.368 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.434 |
| Synonyms | 1,2,3,6-trigalloylglucose, 1,2,3-tri-o-galloyl-beta-d-glucose, 1,3,6-tri-o-galloy-beta-glucose, 1,3,6-trigalloylglucose, gallotannin, gallotannins |
| Esol Class | Soluble |
| Functional Groups | CO, cC(=O)OC, cC(=O)O[C@@H](C)OC, cO |
| Compound Name | Gallotannin |
| 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 | -3.6489202000000014 |
| Inchi | InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)23(44-25(40)9-3-13(30)19(35)14(31)4-9)22(38)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)O)OC(=O)C4=CC(=C(C(=C4)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) |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Tortilis (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
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FOUND_INto/from Argusia Argentea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
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