CID 53463094
PubChem CID: 53463094
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| Compound Synonyms | Physalolactone C, 6-(1-{8-chloro-6,7,14-trihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-4,11-dien-14-yl}-1-hydroxyethyl)-3,4-dimethyl-5,6-dihydro-2H-pyran-2-one, CHEBI:187847, LMST01160014, 2-[1-(6-chloro-4,5,17-trihydroxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,16-octahydrocyclopenta[a]phenanthren-17-yl)-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(C)C32)C1 |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | CC=CC)C=O)OCC6)CCO)CC=CC5C)CCCC6CCCC6C)C=O)C=CC6O))))))O))Cl))))))))))))O)C |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | Constituent of Physalis peruviana (Cape gooseberry). Physalolactone C is found in fruits. |
| Scaffold Graph Node Level | OC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(O)C32)O1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[1-(6-chloro-4,5,17-trihydroxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,16-octahydrocyclopenta[a]phenanthren-17-yl)-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one |
| Class | Steroids and steroid derivatives |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Steroid lactones |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H37ClO7 |
| Scaffold Graph Node Bond Level | O=C1C=CCC(CC2CC=C3C2CCC2C3CCC3CC=CC(=O)C32)O1 |
| Inchi Key | BSLUVQZIEQFEOT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | Physalis peruviana extracts, physalolactone c |
| Esol Class | Soluble |
| Functional Groups | CC1=C(C)C(=O)OCC1, CC=C(C)C, CC=CC(C)=O, CCl, CO |
| Compound Name | CID 53463094 |
| Kingdom | Organic compounds |
| Exact Mass | 520.223 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.223 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 521.0 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H37ClO7/c1-14-12-22(36-23(32)15(14)2)26(5,33)27(34)11-9-17-16-13-19(29)28(35)21(31)7-6-20(30)25(28,4)18(16)8-10-24(17,27)3/h6-7,9,16,18-19,21-22,31,33-35H,8,10-13H2,1-5H3 |
| Smiles | CC1=C(C(=O)OC(C1)C(C)(C2(CC=C3C2(CCC4C3CC(C5(C4(C(=O)C=CC5O)C)O)Cl)C)O)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Withanolides and derivatives |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Peruviana (Plant) Rel Props:Reference:ISBN:9788185042114