CID 431000
PubChem CID: 431000
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| Compound Synonyms | Physalin B, NSC-287088, 23133-56-4, 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-11,14-diene-4,10,22,29-tetrone, NSC287088, CHEMBL4296868, (1R,2S,8S,9R,17R,18S,21S,24R,26S,27S)-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-11,14-diene-4,10,22,29-tetrone, (2S,5S,8S,9R,17R,21S,24R,27S)-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-11,14-diene-4,10,22,29-tetrone |
|---|---|
| Topological Polar Surface Area | 125.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Description | Constituent of Physalis alkekengi (winter cherry). Physalin B is found in fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_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-11,14-diene-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 | C28H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HVTFEHJSUSPQBK-UHFFFAOYSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.567 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 2.524 |
| Synonyms | Physalin b |
| Compound Name | CID 431000 |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -3.5156418000000027 |
| 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/h4,6-7,14-16,18-19,33H,5,8-12H2,1-3H3 |
| Smiles | CC12CC3C4(C56C1C(=O)C(O5)(C7CC=C8CC=CC(=O)C8(C7CCC6(C(=O)O4)O)C)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;npass_chem_all