Acetylpterosin C
PubChem CID: 5316039
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| Compound Synonyms | Acetylpterosin C, 2-(1-hydroxy-2,4,6-trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl)ethyl acetate, CHEBI:168987, 2-(1-hydroxy-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl)ethyl acetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC12 |
| Np Classifier Class | Illudalane sesquiterpenoids |
| Deep Smiles | CC=O)OCCccC)cccc6C))C=O)CC5O))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Indanes |
| Scaffold Graph Node Level | OC1CCC2CCCCC12 |
| Classyfire Subclass | Indanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 392.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(1-hydroxy-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl)ethyl acetate |
| Class | Indanes |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.0 |
| Superclass | Benzenoids |
| Subclass | Indanones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H20O4 |
| Scaffold Graph Node Bond Level | O=C1CCc2ccccc21 |
| Inchi Key | KBPAOKSMUDDOIN-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | 2-(1-Hydroxy-2,4,6-trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl)ethyl acetic acid, acetylpterosins |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O, cC(C)=O |
| Compound Name | Acetylpterosin C |
| Kingdom | Organic compounds |
| Exact Mass | 276.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 276.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H20O4/c1-8-7-13-14(16(19)10(3)15(13)18)9(2)12(8)5-6-20-11(4)17/h7,10,15,18H,5-6H2,1-4H3 |
| Smiles | CC1C(C2=C(C1=O)C(=C(C(=C2)C)CCOC(=O)C)C)O |
| 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