Punicalin
PubChem CID: 5388496
Connections displayed (default: 10).
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| Compound Synonyms | Punicalin, 65995-64-4, 4,6-Gallagyl-D-glucose, MLS000697664, NSC636591, SMR000445568, 3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-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-dodecaene-8,18,30,35-tetrone, 4,6-(S,S)-Gallagyl-D-glucose, CHEMBL416615, BDBM33024, cid_5388496, GN-30, NSC-636591, NCGC00247632-01, (10S,11R,12R,15R)-3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-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-dodecaene-8,18,30,35-tetrone, AS-79878, Q7260202 |
|---|---|
| Topological Polar Surface Area | 377.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1580.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P9WMN3, O75604, P46063, B2RXH2, Q03164, Q9NUW8, P10636, Q962Y6, Q9F4F7, O97447, Q07820, P28482, P54132, P10253, P06746, O15648, Q13951, Q9UIF8, P08659, Q9NR56, P27695 |
| Iupac Name | 3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-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-dodecaene-8,18,30,35-tetrone |
| Prediction Hob | 0.0 |
| Target Id | NPT45, NPT47, NPT48, NPT1038, NPT50, NPT51, NPT57, NPT282, NPT58, NPT60, NPT59 |
| Xlogp | -0.3 |
| Molecular Formula | C34H22O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IQHIEHIKNWLKFB-UHFFFAOYSA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -6.36 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.241 |
| Compound Name | Punicalin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 782.06 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 782.06 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 782.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.2901736000000055 |
| Inchi | InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2 |
| Smiles | C1C2C(C(C(C(O2)O)O)O)OC(=O)C3=CC(=C(C(=C3C4=C(C(=C5C6=C4C(=O)OC7=C(C(=C(C8=C(C(=C(C=C8C(=O)O1)O)O)O)C(=C67)C(=O)O5)O)O)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all