Terchebin
PubChem CID: 3084341
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Terchebin, 20598-45-2, beta-D-Glucopyranose, cyclic 2-7:4-5-(3,6-dihydro-2,9.10,11,11-pentahydroxy-3-oxo-2,6-methano-2H-1-benzoxocin-5,7-dicarboxylate) 1,3,6-tris(3,4,5-trihydroxybenzoate), (2(2S))-, ((1R,10R,18R,19R,21S,22S)-6,7,11,12,12-pentahydroxy-3,13,16-trioxo-21,22-bis((3,4,5-trihydroxybenzoyl)oxy)-2,17,20,23-tetraoxapentacyclo(16.3.1.18,11.04,9.010,15)tricosa-4,6,8,14-tetraen-19-yl)methyl 3,4,5-trihydroxybenzoate, [(1R,10R,18R,19R,21S,22S)-6,7,11,12,12-pentahydroxy-3,13,16-trioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20,23-tetraoxapentacyclo[16.3.1.18,11.04,9.010,15]tricosa-4,6,8,14-tetraen-19-yl]methyl 3,4,5-trihydroxybenzoate, CHEMBL525928 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 450.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC3CCCC4C(C)CC5C(CC(C)C6CCCCC6)CC(CCC(C)C6CCCCC6)C(CC(C)C(C1)C2C34)C5CC(C)C1CCCCC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | O=CcccO)ccc6)O))O)))))OC[C@H]O[C@@H]OC=O)cccO)ccc6)O))O)))))))[C@H][C@H][C@@H]6OC=O)C=CC=O)CC[C@@H]6ccC=O)O%15))cccc6O9))O))O))))))O))O)O))))))))OC=O)cccO)ccc6)O))O |
| Heavy Atom Count | 68.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC1CC2OC3CCCC4C(O)OC5C(OC(O)C6CCCCC6)OC(COC(O)C6CCCCC6)C(OC(O)C(C1)C2C34)C5OC(O)C1CCCCC1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1990.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,10R,18R,19R,21S,22S)-6,7,11,12,12-pentahydroxy-3,13,16-trioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20,23-tetraoxapentacyclo[16.3.1.18,11.04,9.010,15]tricosa-4,6,8,14-tetraen-19-yl]methyl 3,4,5-trihydroxybenzoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C41H30O27 |
| Scaffold Graph Node Bond Level | O=C1C=C2C(=O)OC3C(COC(=O)c4ccccc4)OC(OC(=O)c4ccccc4)C(OC(=O)c4cccc5c4C2C(C1)O5)C3OC(=O)c1ccccc1 |
| Inchi Key | NUPTUAXNMUIMFS-MIHIQLSESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | terchebin |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=O)OC, cC(=O)O[C@@H](C)OC, cO, cOC1(O)CC(C(=O)OC)=CC(=O)C1(O)O |
| Compound Name | Terchebin |
| Exact Mass | 954.097 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 954.097 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 954.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C41H30O27/c42-15-1-10(2-16(43)26(15)50)34(54)62-9-22-30-32(65-35(55)11-3-17(44)27(51)18(45)4-11)33(39(63-22)67-36(56)12-5-19(46)28(52)20(47)6-12)66-37(57)13-7-21(48)29(53)31-24(13)25-14(38(58)64-30)8-23(49)40(59,60)41(25,61)68-31/h1-8,22,25,30,32-33,39,42-48,50-53,59-61H,9H2/t22-,25+,30-,32+,33-,39+,41?/m1/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@@H]7C(=CC(=O)C(C7(O6)O)(O)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O |
| 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 Euphorbia Hirta (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Phyllanthus Emblica (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172360481 - 3. Outgoing r'ship
FOUND_INto/from Terminalia Chebula (Plant) Rel Props:Reference:ISBN:9788172360818