Isostrictinin
PubChem CID: 13917513
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Isostrictinin, [(10R,11S,13R,14R,15S)-3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl] 3,4,5-trihydroxybenzoate, ((10R,11S,13R,14R,15S)-3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo(16.4.0.02,7.010,15)docosa-1(22),2,4,6,18,20-hexaen-11-yl) 3,4,5-trihydroxybenzoate, 84316-77-8, 87392-62-9 |
|---|---|
| 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(CC1CCCC2CC(C)C3CCCCC3C3CCCCC3C(C)CC12)C1CCCCC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | OC[C@H]O[C@@H]OC=O)cccO)ccc6)O))O)))))))[C@H][C@H][C@@H]6O))OC=O)cccO)ccc6-ccC=O)O%14))ccO)cc6O))O)))))))O))O |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Tannins |
| Description | Tannin constituent isolated from the leaf of Psidium guajava (guava) and from underground parts of Sanguisorba officinalis (burnet bloodwort). Isostrictinin is found in many foods, some of which are fruits, guava, tea, and herbs and spices. |
| Scaffold Graph Node Level | OC(OC1OCCC2OC(O)C3CCCCC3C3CCCCC3C(O)OC21)C1CCCCC1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(10R,11S,13R,14R,15S)-3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H22O18 |
| Scaffold Graph Node Bond Level | O=C(OC1OCCC2OC(=O)c3ccccc3-c3ccccc3C(=O)OC21)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MBPYHNAWMKVREM-BDYNXYCRSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -2.532 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.263 |
| Synonyms | 1-O-Galloyl-2,3-(S)-hexahydroxydiphenoyl-b-D-glucopyranose, Isostrictinin, Sanguiin H5, isostrictinin |
| Esol Class | Moderately soluble |
| Functional Groups | CO, cC(=O)OC, cC(=O)O[C@@H](C)OC, cO |
| Compound Name | Isostrictinin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 634.081 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 634.081 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 634.5 |
| 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 | -4.196221000000004 |
| Inchi | InChI=1S/C27H22O18/c28-5-13-19(36)22-23(27(42-13)45-24(39)6-1-9(29)16(33)10(30)2-6)44-26(41)8-4-12(32)18(35)21(38)15(8)14-7(25(40)43-22)3-11(31)17(34)20(14)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22+,23-,27+/m1/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@H]3[C@H]([C@@H]([C@H](O2)CO)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O |
| Nring | 5.0 |
| 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 Elaeagnus Rhamnoides (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042138; ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rosa Laevigata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Rosa Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all