Punicacortein C
PubChem CID: 16129720
Connections displayed (default: 10).
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| Compound Synonyms | Punicacortein C, Punicacortein D, 103488-37-5, NSC636593, DTXSID001316860, GN-32, NSC-636593, 103616-63-3, Q7260199, [heptahydroxy(dioxo)[?]yl]-undecahydroxy-[?]tetrone, Neovescalin, 11-de(6-carboxy-2,3,4-trihydroxyphenyl)-,cyclic 16,18-[2,2'-(5,10-dihydro-2,3,7,8-tetrahydroxy-5,10-dioxo[1]benzopyrano[5,4,3-cde] |
|---|---|
| Topological Polar Surface Area | 522.0 |
| Hydrogen Bond Donor Count | 18.0 |
| Heavy Atom Count | 78.0 |
| Description | A major tannin constituent from the bark of Punica granatum (pomegranate). Punicacortein D is found in fruits and pomegranate. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2390.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10-(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)-3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,7.015,20.021,30.024,29.028,33]pentatriaconta-1(35),2,4,6,15,17,19,21,23,27,29,33-dodecaene-8,14,26,31-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C48H28O30 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FESAEKUFXJFTFG-UHFFFAOYSA-N |
| Fcsp3 | 0.125 |
| Logs | -7.227 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.126 |
| Compound Name | Punicacortein C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1084.07 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1084.07 |
| Hydrogen Bond Acceptor Count | 30.0 |
| Molecular Weight | 1084.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.850663579487184 |
| Inchi | InChI=1S/C48H28O30/c49-8-1-5-12(27(56)24(8)53)15-20-18-19-21(47(71)76-39(18)36(65)31(15)60)16(32(61)37(66)40(19)75-46(20)70)13-6(2-9(50)25(54)28(13)57)44(68)74-38(11(52)4-73-43(5)67)42-41-34(63)23-22(48(72)77-41)17(30(59)35(64)33(23)62)14-7(45(69)78-42)3-10(51)26(55)29(14)58/h1-3,11,34,38,41-42,49-66H,4H2 |
| Smiles | C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C4C5=C3C(=O)OC6=C(C(=C(C7=C(C(=C(C=C7C(=O)O1)O)O)O)C(=C56)C(=O)O4)O)O)O)O)O)O)O)C8C9C(C1=C(C(=C(C(=C1C(=O)O9)C1=C(C(=C(C=C1C(=O)O8)O)O)O)O)O)O)O)O |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carapa Granatum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Xylocarpus Granatum (Plant) Rel Props:Reference: