Punicacortein A
PubChem CID: 14035447
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| Compound Synonyms | Punicacortein A, SCHEMBL3012032, DTXSID601030153, Q7260196 |
|---|---|
| Topological Polar Surface Area | 322.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 45.0 |
| Description | Isolated from the bark of Punica granatum (pomegranate). Punicacortein A is found in fruits and pomegranate. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,2R)-1-[(14S,15S,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-1,3-dihydroxypropan-2-yl] 3,4,5-trihydroxybenzoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Is Pains | True |
| Molecular Formula | C27H22O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TXPZOUVETLGUPE-MEZSAOBOSA-N |
| Fcsp3 | 0.2222222222222222 |
| Rotatable Bond Count | 6.0 |
| Compound Name | Punicacortein A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 634.081 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 634.081 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 634.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.169621000000002 |
| Inchi | InChI=1S/C27H22O18/c28-4-10(43-25(40)5-1-7(29)15(32)8(30)2-5)17(34)23-24-21(38)14-13(27(42)45-24)12(19(36)22(39)20(14)37)11-6(26(41)44-23)3-9(31)16(33)18(11)35/h1-3,10,17,21,23-24,28-39H,4H2/t10-,17-,21+,23+,24+/m1/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H](CO)[C@H]([C@H]2[C@@H]3[C@H](C4=C(C(=C(C(=C4C(=O)O3)C5=C(C(=C(C=C5C(=O)O2)O)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all