Isophysalin B
PubChem CID: 22748169
Connections displayed (default: 10).
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| Compound Synonyms | Isophysalin B, 26435-77-8, 5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-12,14-diene-4,10,22,29-tetrone, 5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo(16.9.1.118,27.01,5.02,24.08,17.09,14.021,26)nonacosa-12,14-diene-4,10,22,29-tetrone, CHEBI:191745, DTXSID501317601 |
|---|---|
| Topological Polar Surface Area | 125.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Description | Constituent of Physalis alkekengi (winter cherry). Isophysalin B is found in fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-12,14-diene-4,10,22,29-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C28H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HRUAQJXBUYEBPK-UHFFFAOYSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.567 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.524 |
| Compound Name | Isophysalin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 510.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 510.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 510.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4715418000000025 |
| Inchi | InChI=1S/C28H30O9/c1-23-11-18-25(3)28-19(23)20(30)27(37-28,34-12-16(23)21(31)35-18)15-8-7-13-5-4-6-17(29)24(13,2)14(15)9-10-26(28,33)22(32)36-25/h4-5,7,14-16,18-19,33H,6,8-12H2,1-3H3 |
| Smiles | CC12CC3C4(C56C1C(=O)C(O5)(C7CC=C8C=CCC(=O)C8(C7CCC6(C(=O)O4)O)C)OCC2C(=O)O3)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Alkekengi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Physalis Angulata (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Physalis Edulis (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Physalis Indica (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Physalis Ixocarpa (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Physalis Longifolia (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Physalis Micrantha (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Physalis Minima (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Physalis Peruviana (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Physalis Philadelphica (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Physalis Pubescens (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Physalis Solanaceus (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Physalis Sordida (Plant) Rel Props:Reference: