Physalin I
PubChem CID: 131751562
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| Compound Synonyms | PHYSALIN I, CHEBI:173291, 5,15-dihydroxy-14-methoxy-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 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC3C1CCC14CC5(C(CCC6C7C(C)CCCC7CCC61)C(C)CC25)C3C4C |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | COCCC=CC=O)C6C)CCCC%10O)))COCCCCC7=O))CO8)CCC%12))O)C=O)OC5C)CC9)OC%11=O))))))))))C |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | From the famine food Physalis angulata (cutleaf ground cherry). Physalin I is found in herbs and spices and fruits. |
| Scaffold Graph Node Level | OC1CCCC2CCC3C(CCC4C(O)OC5C6CC7C(COC38OC45C7C8O)C(O)O6)C12 |
| Classyfire Subclass | Physalins and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,15-dihydroxy-14-methoxy-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 |
| Class | Steroids and steroid derivatives |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Physalins and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H34O11 |
| Scaffold Graph Node Bond Level | O=C1OC2CC3C1COC14OC5(C(CCC6C7C(=O)C=CCC7CCC61)C(=O)OC25)C3C4=O |
| Inchi Key | PKBKMEUABLQCJI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | Physalin I, physalin i |
| Esol Class | Soluble |
| Functional Groups | CC=CC(C)=O, CO, COC, COC(C)=O, COC1(C)OCCC1=O |
| Compound Name | Physalin I |
| Kingdom | Organic compounds |
| Exact Mass | 558.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.21 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 558.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C29H34O11/c1-23-11-18-25(3)29-19(23)20(32)28(40-29,37-12-15(23)21(33)38-18)14-10-17(31)27(36-4)8-5-6-16(30)24(27,2)13(14)7-9-26(29,35)22(34)39-25/h5-6,13-15,17-19,31,35H,7-12H2,1-4H3 |
| Smiles | CC12CC3C4(C56C1C(=O)C(O5)(C7CC(C8(CC=CC(=O)C8(C7CCC6(C(=O)O4)O)C)OC)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