[(10R,11R,12R,13R,15R)-3,4,5,12,13,21,25,26,27-nonahydroxy-8,18-dioxo-9,14,17,23,30-pentaoxahexacyclo[17.12.0.02,7.010,15.022,31.024,29]hentriaconta-1(31),2,4,6,19,21,24(29),25,27-nonaen-11-yl] 3,4,5-trihydroxybenzoate
PubChem CID: 102445430
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 349.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCC2CCC(C)C3CCC4CC5CCCCC5CC4C3C3CCCCC3C(C)CC21)C1CCCCC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | O[C@H][C@H]O)O[C@H][C@H][C@@H]6OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6-ccC=O)OC%15)))cccc6OcccO)ccc6O%10))O))O))))))))O))))))O))O |
| Heavy Atom Count | 54.0 |
| Classyfire Class | Tannins |
| Description | Ellagitannin isolated from Syzygium aromaticum (clove). Syzyginin B is found in herbs and spices and cloves. |
| Scaffold Graph Node Level | OC(OC1CCOC2COC(O)C3CCC4OC5CCCCC5OC4C3C3CCCCC3C(O)OC21)C1CCCCC1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(10R,11R,12R,13R,15R)-3,4,5,12,13,21,25,26,27-nonahydroxy-8,18-dioxo-9,14,17,23,30-pentaoxahexacyclo[17.12.0.02,7.010,15.022,31.024,29]hentriaconta-1(31),2,4,6,19,21,24(29),25,27-nonaen-11-yl] 3,4,5-trihydroxybenzoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H24O21 |
| Scaffold Graph Node Bond Level | O=C(OC1CCOC2COC(=O)c3ccc4c(c3-c3ccccc3C(=O)OC21)Oc1ccccc1O4)c1ccccc1 |
| Inchi Key | MAXKGPWNOZDAPO-PMLMINKNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | syzyginin b |
| Esol Class | Moderately soluble |
| Functional Groups | CO, CO[C@H](C)O, cC(=O)OC, cO, cOc |
| Compound Name | [(10R,11R,12R,13R,15R)-3,4,5,12,13,21,25,26,27-nonahydroxy-8,18-dioxo-9,14,17,23,30-pentaoxahexacyclo[17.12.0.02,7.010,15.022,31.024,29]hentriaconta-1(31),2,4,6,19,21,24(29),25,27-nonaen-11-yl] 3,4,5-trihydroxybenzoate |
| Exact Mass | 756.081 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 756.081 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 756.5 |
| 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 |
| Inchi | InChI=1S/C33H24O21/c34-10-1-7(2-11(35)19(10)39)30(45)54-29-24(44)33(48)51-16-6-49-31(46)9-4-14(38)25-28(50-15-5-13(37)21(41)23(43)26(15)52-25)18(9)17-8(32(47)53-27(16)29)3-12(36)20(40)22(17)42/h1-5,16,24,27,29,33-44,48H,6H2/t16-,24-,27-,29-,33-/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C6C(=C(C=C5C(=O)O1)O)OC7=C(O6)C=C(C(=C7O)O)O)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 Syzygium Aromaticum (Plant) Rel Props:Source_db:fooddb_chem_all