Physalin K
PubChem CID: 73816389
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| Compound Synonyms | Physalin K, CHEBI:187118, 2,19-dihydroxy-13,16,23-trimethyl-6,10,17,26,27,30-hexaoxanonacyclo[23.2.2.15,14.15,15.01,23.04,22.08,13.011,16.015,19]hentriacont-28-ene-9,18,24,31-tetrone |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 164.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC3C1CCC14CC5(C(CCC6C7C(C)C8CCC7(CC8)CCC61)C(C)CC25)C3C4C |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | O=COCCCC6COCC=O)C7CC%11C)OC=O)C5O)CCCC%12CCO)CC6C)C=O)COO6))C=C6))))))))))))))))O5))))))))C |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | Constituent of Physalis alkekengi (winter cherry). Physalin Q is found in fruits. |
| Scaffold Graph Node Level | OC1OC2CC3C1COC14OC5(C(CCC6C7C(O)C8CCC7(CCC61)OO8)C(O)OC25)C3C4O |
| Classyfire Subclass | Physalins and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,19-dihydroxy-13,16,23-trimethyl-6,10,17,26,27,30-hexaoxanonacyclo[23.2.2.15,14.15,15.01,23.04,22.08,13.011,16.015,19]hentriacont-28-ene-9,18,24,31-tetrone |
| Class | Steroids and steroid derivatives |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Physalins and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H30O12 |
| Scaffold Graph Node Bond Level | O=C1OC2CC3C1COC14OC5(C(CCC6C7C(=O)C8C=CC7(CCC61)OO8)C(=O)OC25)C3C4=O |
| Inchi Key | IRYOOASWRCIZCK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | Physalin Q, physalin k |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC=CC, CO, COC(C)=O, COC1(C)OCCC1=O, COOC |
| Compound Name | Physalin K |
| Kingdom | Organic compounds |
| Exact Mass | 558.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.174 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 558.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C28H30O12/c1-22-9-16-24(3)28-17(22)19(31)27(39-28,35-10-13(22)20(32)36-16)12-8-15(29)26-7-5-14(38-40-26)18(30)23(26,2)11(12)4-6-25(28,34)21(33)37-24/h5,7,11-17,29,34H,4,6,8-10H2,1-3H3 |
| Smiles | CC12CC3C4(C56C1C(=O)C(O5)(C7CC(C89C=CC(C(=O)C8(C7CCC6(C(=O)O4)O)C)OO9)O)OCC2C(=O)O3)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Physalins and derivatives |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Angulata (Plant) Rel Props:Reference:ISBN:9788185042114