ent-17-Acetoxy-16b-kauran-19-al
PubChem CID: 536366
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| Compound Synonyms | ent-17-Acetoxy-16b-kauran-19-al, 18-Oxokauran-17-yl acetate #, AXCCTUATUTWPBD-UHFFFAOYSA-N, CHEBI:230002, Kauran-18-al, 17-(acetyloxy)-, (4.beta.)-, (5-ormyl-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate, {5-formyl-5,9-dimethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecan-14-yl}methyl acetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC13CCC(CCC21)C3 |
| Np Classifier Class | Kaurane and Phyllocladane diterpenoids, Norkaurane diterpenoids |
| Deep Smiles | O=CCC)CCCCC6CCCC6CCCC6)CC7)COC=O)C)))))))))))))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Description | Isolated from Annona squamosa (sugar apple). ent-17-Acetoxy-16b-kauran-19-al is found in fruits. |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC13CCC(CCC21)C3 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 572.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (5-formyl-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H34O3 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC13CCC(CCC21)C3 |
| Inchi Key | AXCCTUATUTWPBD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 16b-Hydro-17-acetoxy-ent-kauran-19-al, 17-Acetoxy-16-kauran-19-al, 17-Hydroxy-16-kauran-19-al 17-acetate, ent-16b-17-Acetoxy-16-kauran-19-al, ent-17-Acetoxy-16b-kauran-19-al, {5-formyl-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl}methyl acetic acid, 17-acetoxy-kauran-19-al |
| Esol Class | Moderately soluble |
| Functional Groups | CC=O, COC(C)=O |
| Compound Name | ent-17-Acetoxy-16b-kauran-19-al |
| Kingdom | Organic compounds |
| Exact Mass | 346.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 346.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H34O3/c1-15(24)25-13-17-12-22-10-7-18-20(2,14-23)8-4-9-21(18,3)19(22)6-5-16(17)11-22/h14,16-19H,4-13H2,1-3H3 |
| Smiles | CC(=O)OCC1CC23CCC4C(CCCC4(C2CCC1C3)C)(C)C=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Kaurane diterpenoids |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Reference:ISBN:9788171360536