Physalin D
PubChem CID: 431071
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| Compound Synonyms | PHYSALIN D, 54980-22-2, 5,14,15-trihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone, NSC288728, CHEMBL1969989, NSC-288728, (1R,2S,8S,9R,14R,15R,17R,18S,21S,24R,26S,27S)-5,14,15-Trihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone, (2S,5S,8S,9R,14R,15R,17R,21S,24R,27S)-5,14,15-Trihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone, 16,14-secoergost-2-ene-18,26-dioic acid, 14,17:14,27-diepoxy-5,6,13,20,22-pentahydroxy-1,15-dioxo-, .gamma.-lactone .delta.-lactone, (5.alpha.,6.beta.,14.alpha.,16.beta.,22.alpha.,25S)-, 16,14-secoergost-2-ene-18,26-dioic acid, 14,17:14,27-diepoxy-5,6,13,20,22-pentahydroxy-1,15-dioxo-, .gamma.-lactone, .delta.-lactone |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Description | Constituent of the famine food Physalis angulata (cutleaf ground cherry). Physalin D is found in herbs and spices and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,14,15-trihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone |
| Prediction Hob | 0.0 |
| Class | Steroids and steroid derivatives |
| Xlogp | -0.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Physalins and derivatives |
| Molecular Formula | C28H32O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DUGJJSWZRHBJJK-UHFFFAOYSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -3.423 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 0.968 |
| Synonyms | Physalin D |
| Compound Name | Physalin D |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.194 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 544.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -2.680728600000002 |
| Inchi | InChI=1S/C28H32O11/c1-22-10-17-24(3)28-18(22)19(31)27(39-28,36-11-14(22)20(32)37-17)13-9-16(30)25(34)7-4-5-15(29)23(25,2)12(13)6-8-26(28,35)21(33)38-24/h4-5,12-14,16-18,30,34-35H,6-11H2,1-3H3 |
| Smiles | CC12CC3C4(C56C1C(=O)C(O5)(C7CC(C8(CC=CC(=O)C8(C7CCC6(C(=O)O4)O)C)O)O)OCC2C(=O)O3)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Physalins and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Alkekengi (Plant) Rel Props:Source_db:cmaup_ingredients