ent-Kaurenal
PubChem CID: 443466
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| Compound Synonyms | ent-Kaurenal, Kaurenal, Kaur-16-en-18-al, 14046-84-5, ent-Kaur-16-en-19-al, ent-16-Kauren-19-al, 4alpha-Kaur-16-en-18-al, (-)-Kaur-16-en-18-al, (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde, (4R,4aS,6aS,9R,11aR,11bS)-4,11b-dimethyl-8-methylenetetradecahydro-6a,9-methanocyclohepta[a]naphthalene-4-carbaldehyde, C11873, 19-Oxo-ent-kaur-16-ene, MLS003077612, CHEBI:29609, DTXSID60332096, JCAVDWHQNFTFBW-XRNRSJMDSA-N, SMR001798797, Q27110176 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC23CCC4CCCCC4C2CCC1C3 |
| Np Classifier Class | Kaurane and Phyllocladane diterpenoids |
| Deep Smiles | O=C[C@]C)CCC[C@@][C@@H]6CC[C@][C@H]6CC[C@H]C6)C=C)C7))))))))))C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC23CCC4CCCCC4C2CCC1C3 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 494.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H30O |
| Scaffold Graph Node Bond Level | C=C1CC23CCC4CCCCC4C2CCC1C3 |
| Inchi Key | JCAVDWHQNFTFBW-XRNRSJMDSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | (-)-Kaur-16-en-18-al, 4alpha-Kaur-16-en-18-al, Kaurenal, ent-Kaurenal, 4a-Kaur-16-en-18-al, 4Α-kaur-16-en-18-al, (4alpha)-Kaur-16-en-18-al, (4Α)-kaur-16-en-18-al, Kaur-16-en-18-al, ent-16-Kauren-19-al, ent-Kaur-16-en-19-al, ent-kaur-16-en-19-al |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC=O |
| Compound Name | ent-Kaurenal |
| Kingdom | Organic compounds |
| Exact Mass | 286.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.23 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 286.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H30O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h13,15-17H,1,4-12H2,2-3H3/t15-,16-,17+,18+,19-,20-/m1/s1 |
| Smiles | C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)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 Helianthus Annuus (Plant) Rel Props:Reference:ISBN:9788172361792