[(10S,11S,12R,15R)-3,4,5,11,13,21,22,23,26,27,38,39-dodecahydroxy-8,18,30,35-tetraoxo-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaen-12-yl] 3,4,5-trihydroxybenzoate
PubChem CID: 44584735
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| Compound Synonyms | CHEMBL504357 |
|---|---|
| Topological Polar Surface Area | 444.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 67.0 |
| Description | Isolated from bark of pomegranate (Punica granatum). 2-O-Galloylpunicalin is found in fruits and pomegranate. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1930.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(10S,11S,12R,15R)-3,4,5,11,13,21,22,23,26,27,38,39-dodecahydroxy-8,18,30,35-tetraoxo-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaen-12-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C41H26O26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GXNAJCYGMNREKO-XPFACKBNSA-N |
| Fcsp3 | 0.1463414634146341 |
| Logs | -3.856 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.386 |
| Synonyms | 2-O-Galloylpunicalin, Arjuna |
| Compound Name | [(10S,11S,12R,15R)-3,4,5,11,13,21,22,23,26,27,38,39-dodecahydroxy-8,18,30,35-tetraoxo-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaen-12-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 934.071 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 934.071 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 934.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.777846988059707 |
| Inchi | InChI=1S/C41H26O26/c42-9-1-6(2-10(43)22(9)46)36(56)67-35-31(55)32-13(63-41(35)61)5-62-37(57)7-3-11(44)23(47)25(49)14(7)16-20-18-19-21(40(60)66-33(18)29(53)27(16)51)17(28(52)30(54)34(19)65-39(20)59)15-8(38(58)64-32)4-12(45)24(48)26(15)50/h1-4,13,31-32,35,41-55,61H,5H2/t13-,31+,32-,35-,41?/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C6C7=C5C(=O)OC8=C(C(=C(C9=C(C(=C(C=C9C(=O)O1)O)O)O)C(=C78)C(=O)O6)O)O)O)O)O)O)O |
| Nring | 4.0 |
| 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