Pterosin B benzoate
PubChem CID: 135032
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| Compound Synonyms | 39815-61-7, Pterosin B benzoate, DTXSID60960378, 1H-Inden-1-one, 6-(2-(benzoyloxy)ethyl)-2,3-dihydro-2,5,7-trimethyl-, (-)-, (-)-6-(2-(Benzoyloxy)ethyl)-2,3-dihydro-2,5,7-trimethyl-1H-inden-1-one, 2-(2,4,6-Trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl)ethyl benzoate |
|---|---|
| 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 | CC(CCCC1CCC2CCC(C)C2C1)C1CCCCC1 |
| Deep Smiles | O=Ccccccc6))))))OCCccC)cccc6C))C=O)CC5)C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Indanes |
| Scaffold Graph Node Level | OC1CCC2CCC(CCOC(O)C3CCCCC3)CC12 |
| Classyfire Subclass | Indanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 466.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl)ethyl benzoate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H22O3 |
| Scaffold Graph Node Bond Level | O=C(OCCc1ccc2c(c1)C(=O)CC2)c1ccccc1 |
| Inchi Key | CSWMHQNMZCCFDG-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | benzoylpterosins |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=O)OC, cC(C)=O |
| Compound Name | Pterosin B benzoate |
| Exact Mass | 322.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 322.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H22O3/c1-13-11-17-12-14(2)20(22)19(17)15(3)18(13)9-10-24-21(23)16-7-5-4-6-8-16/h4-8,11,14H,9-10,12H2,1-3H3 |
| Smiles | CC1CC2=C(C1=O)C(=C(C(=C2)C)CCOC(=O)C3=CC=CC=C3)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Pteridium Aquilinum (Plant) Rel Props:Source_db:npass_chem_all