14alpha-Hydroxyixocarpanolide
PubChem CID: 14605187
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| Compound Synonyms | 14alpha-Hydroxyixocarpanolide, 14a-Hydroxyixocarpanolide, CHEBI:175794, 6,7-Epoxy-5,14,20-trihydroxy-1-oxowith-2-enolide, 15-[1-(4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-5,18-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 117.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC(CC2CCC3C2CCC2C4C(C)CCCC4C4CC4C32)C1 |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | CCCC)CCOC6=O)))CCCCCC5C)CCCC6COC3CC7C)C=O)C=CC6)))))O))))))))))O)))))O)C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | From the famine food Physalis angulata (cutleaf ground cherry). 14alpha-Hydroxyixocarpanolide is found in herbs and spices and fruits. |
| Scaffold Graph Node Level | OC1CCCC(CC2CCC3C2CCC2C4C(O)CCCC4C4OC4C32)O1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 15-[1-(4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-5,18-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one |
| Class | Steroids and steroid derivatives |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Steroid lactones |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H40O7 |
| Scaffold Graph Node Bond Level | O=C1CCCC(CC2CCC3C2CCC2C4C(=O)C=CCC4C4OC4C32)O1 |
| Inchi Key | SPZVPSAUINZULS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | 14a-Hydroxyixocarpanolide, 6,7-Epoxy-5,14,20-trihydroxy-1-oxowith-2-enolide, 14Α-hydroxyixocarpanolide, 14α-hydroxyixocarpanolide |
| Esol Class | Moderately soluble |
| Functional Groups | CC1OC1C, CC=CC(C)=O, CO, COC(C)=O |
| Compound Name | 14alpha-Hydroxyixocarpanolide |
| Kingdom | Organic compounds |
| Exact Mass | 488.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.277 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 488.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H40O7/c1-14-13-19(34-23(30)15(14)2)26(5,31)17-9-12-27(32)20-16(8-11-24(17,27)3)25(4)18(29)7-6-10-28(25,33)22-21(20)35-22/h6-7,14-17,19-22,31-33H,8-13H2,1-5H3 |
| Smiles | CC1CC(OC(=O)C1C)C(C)(C2CCC3(C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)O)O |
| 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 Angulata (Plant) Rel Props:Reference:ISBN:9788172362461