ent-17-Hydroxy-16beta-kauran-19-al
PubChem CID: 3481851
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| Compound Synonyms | ent-17-Hydroxy-16beta-kauran-19-al, CHEBI:170114, Ent-17-Hydroxy-16b-kauran-19-al, NCGC00381390-01, 14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde, 14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carbaldehyde |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC13CCC(CCC21)C3 |
| Np Classifier Class | Kaurane and Phyllocladane diterpenoids, Norkaurane diterpenoids |
| Deep Smiles | OCCCCCC5CCC6CCCC%10))CC)C=O))CCC6)))))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Description | Isolated from Annona squamosa (sugar apple). ent-17-Hydroxy-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 | 474.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H32O2 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC13CCC(CCC21)C3 |
| Inchi Key | ACXLVKYMISNUFD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | 16b-Hydro-17-Hydroxy-ent-kauran-19-al, ent-17-Hydroxy-16b-kauran-19-al, ent-17-Hydroxy-16β-kauran-19-al, 17-hydroxy-16β-ent-kauran-19-al |
| Esol Class | Moderately soluble |
| Functional Groups | CC=O, CO |
| Compound Name | ent-17-Hydroxy-16beta-kauran-19-al |
| Kingdom | Organic compounds |
| Exact Mass | 304.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 304.5 |
| 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/C20H32O2/c1-18(13-22)7-3-8-19(2)16(18)6-9-20-10-14(4-5-17(19)20)15(11-20)12-21/h13-17,21H,3-12H2,1-2H3 |
| Smiles | CC1(CCCC2(C1CCC34C2CCC(C3)C(C4)CO)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:9788172363130