7,8,12,13,13,25,26,27,30,31,32,39-Dodecahydroxy-3,18,21,36,38,40-hexaoxaoctacyclo[18.17.1.12,19.19,12.05,10.011,16.023,28.029,34]tetraconta-5,7,9,15,23,25,27,29,31,33-decaene-4,14,17,22,35-pentone
PubChem CID: 163078740
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 383.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC3CCCC4C(C)CC5CC(CC(C)C(C1)C2C34)C1CC(C)C2CCCCC2C2CCCCC2C(C)CCC5C1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | OCCOC=O)cccO)ccc6CC=CC=O)CC6O9)O))O)O))))C=O)OC%15COC%17COC=O)cccO)ccc6-ccC=O)O%16))ccO)cc6O))O)))))))O))O))))))))))))))))))O |
| Heavy Atom Count | 57.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC1CC2OC3CCCC4C(O)OC5CC(OC(O)C(C1)C2C34)C1OC(O)C2CCCCC2C2CCCCC2C(O)OCC5O1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1730.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,8,12,13,13,25,26,27,30,31,32,39-dodecahydroxy-3,18,21,36,38,40-hexaoxaoctacyclo[18.17.1.12,19.19,12.05,10.011,16.023,28.029,34]tetraconta-5,7,9,15,23,25,27,29,31,33-decaene-4,14,17,22,35-pentone |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -1.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H24O23 |
| Scaffold Graph Node Bond Level | O=C1C=C2C(=O)OC3CC(OC(=O)c4cccc5c4C2C(C1)O5)C1COC(=O)c2ccccc2-c2ccccc2C(=O)OC3O1 |
| Inchi Key | GSZXURISMHFXFN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | granatin a |
| Esol Class | Soluble |
| Functional Groups | CO, cC(=O)OC, cC(=O)OC(C)OC, cO, cOC1(O)CC(C(=O)OC)=CC(=O)C1(O)O |
| Compound Name | 7,8,12,13,13,25,26,27,30,31,32,39-Dodecahydroxy-3,18,21,36,38,40-hexaoxaoctacyclo[18.17.1.12,19.19,12.05,10.011,16.023,28.029,34]tetraconta-5,7,9,15,23,25,27,29,31,33-decaene-4,14,17,22,35-pentone |
| Exact Mass | 800.071 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 800.071 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 800.5 |
| 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/C34H24O23/c35-10-1-6-15(22(42)19(10)39)16-7(2-11(36)20(40)23(16)43)30(47)56-32-27-24(44)25(13(53-32)5-52-28(6)45)54-29(46)8-3-12(37)21(41)26-17(8)18-9(31(48)55-27)4-14(38)33(49,50)34(18,51)57-26/h1-4,13,18,24-25,27,32,35-37,39-44,49-51H,5H2 |
| Smiles | C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)OC(=O)C6=CC(=O)C(C7(C6C8=C(O7)C(=C(C=C8C(=O)O3)O)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 Punica Granatum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/8220326 - 2. Outgoing r'ship
FOUND_INto/from Woodfordia Fruticosa (Plant) Rel Props:Reference:ISBN:9788171360536