(S)-Pterosin K
PubChem CID: 5320787
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| Compound Synonyms | (S)-Pterosin K, Pterosin K, 6-(2-chloroethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one |
|---|---|
| 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 | CC1CCC2CCCCC12 |
| Np Classifier Class | Illudalane sesquiterpenoids |
| Deep Smiles | ClCCccC)cccc6C))C=O)CC5)C)CO |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Indanes |
| Description | Constituent of the leaves of Pteridium aquilinum (bracken fern). (S)-Pterosin K is found in green vegetables and root vegetables. |
| Scaffold Graph Node Level | OC1CCC2CCCCC12 |
| Classyfire Subclass | Indanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 330.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-(2-chloroethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-3H-inden-1-one |
| Class | Indanes |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.5 |
| Superclass | Benzenoids |
| Subclass | Indanones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H19ClO2 |
| Scaffold Graph Node Bond Level | O=C1CCc2ccccc21 |
| Inchi Key | PIZARWYEACWLJN-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | Pterosin K, (s)-pterosin k |
| Esol Class | Soluble |
| Functional Groups | CCl, CO, cC(C)=O |
| Compound Name | (S)-Pterosin K |
| Kingdom | Organic compounds |
| Exact Mass | 266.107 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.107 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 266.76 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H19ClO2/c1-9-6-11-7-15(3,8-17)14(18)13(11)10(2)12(9)4-5-16/h6,17H,4-5,7-8H2,1-3H3 |
| Smiles | CC1=CC2=C(C(=C1CCCl)C)C(=O)C(C2)(C)CO |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Indanones |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Pteridium Aquilinum (Plant) Rel Props:Source_db:npass_chem_all