Withaperuvin F
PubChem CID: 131751560
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| Compound Synonyms | Withaperuvin F, CHEBI:176194, 3a,6a-Epoxy-4b,5,17b,20R-tetrahydroxy-1-oxo-5b,22R-witha-14,24-dienolide, 7-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-7,16,17-trihydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.03,11.04,8.012,17]octadec-4-en-13-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC(CC2CCC3C2CCC2C3CC3CC4CC(C)C2C3C4)C1 |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | CC=CC)C=O)OCC6)CCO)CC=CC5C)CCCC6CCCC6C)C=O)CCO7)C6O))))))O)))))))))))))O)C |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | Constituent of Physalis peruviana (Cape gooseberry). Withaperuvin F is found in fruits. |
| Scaffold Graph Node Level | OC1CCCC(CC2CCC3C2CCC2C3CC3OC4CC(O)C2C3C4)O1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-7,16,17-trihydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.03,11.04,8.012,17]octadec-4-en-13-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H38O8 |
| Scaffold Graph Node Bond Level | O=C1C=CCC(CC2CC=C3C2CCC2C3CC3OC4CC(=O)C2C3C4)O1 |
| Inchi Key | YZKXYOSYQKJNOD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 3a,6a-Epoxy-4b,5,17b,20R-tetrahydroxy-1-oxo-5b,22R-witha-14,24-dienolide, withaperuvin f |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC1=C(C)C(=O)OCC1, CC=C(C)C, CO, COC |
| Compound Name | Withaperuvin F |
| Exact Mass | 502.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 502.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H38O8/c1-13-10-20(36-23(31)14(13)2)26(5,32)27(33)9-7-16-15-11-21-28(34)22(30)18(35-21)12-19(29)25(28,4)17(15)6-8-24(16,27)3/h7,15,17-18,20-22,30,32-34H,6,8-12H2,1-5H3 |
| Smiles | CC1=C(C(=O)OC(C1)C(C)(C2(CC=C3C2(CCC4C3CC5C6(C4(C(=O)CC(C6O)O5)C)O)C)O)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Peruviana (Plant) Rel Props:Reference:ISBN:9788172362461