Ixocarpanolide
PubChem CID: 14605184
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| Compound Synonyms | Ixocarpanolide, CHEBI:175701, 6,7-Epoxy-5,20-dihydroxy-1-oxowith-2-enolide, 6,7-Epoxy-5,20,22-trihydroxy-1-oxoergost-2-en-26-oic acid D-lactone, 9CI, 15-[1-(4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-5-hydroxy-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 | 96.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| 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)C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | Constituent of Physalis ixocarpa (tomatillo). Ixocarpanolide is found in fruits. |
| Scaffold Graph Node Level | OC1CCCC(CC2CCC3C2CCC2C4C(O)CCCC4C4OC4C32)O1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 961.0 |
| 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-hydroxy-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 | 3.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Steroid lactones |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H40O6 |
| Scaffold Graph Node Bond Level | O=C1CCCC(CC2CCC3C2CCC2C4C(=O)C=CCC4C4OC4C32)O1 |
| Inchi Key | MLMDWCVFKUVZGH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | 6,7-Epoxy-5,20-dihydroxy-1-oxowith-2-enolide, 6,7-Epoxy-5,20,22-trihydroxy-1-oxoergost-2-en-26-oic acid d-lactone, 9CI, 6,7-Epoxy-5,20,22-trihydroxy-1-oxoergost-2-en-26-Oic acid D-lactone, 9ci, ixocarpanolide |
| Esol Class | Moderately soluble |
| Functional Groups | CC1OC1C, CC=CC(C)=O, CO, COC(C)=O |
| Compound Name | Ixocarpanolide |
| Kingdom | Organic compounds |
| Exact Mass | 472.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 472.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H40O6/c1-14-13-20(33-24(30)15(14)2)27(5,31)18-9-8-16-21-17(10-12-25(16,18)3)26(4)19(29)7-6-11-28(26,32)23-22(21)34-23/h6-7,14-18,20-23,31-32H,8-13H2,1-5H3 |
| Smiles | CC1CC(OC(=O)C1C)C(C)(C2CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)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 Ixocarpa (Plant) Rel Props:Reference:ISBN:9788172362461