Pterosin H
PubChem CID: 135029
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| Compound Synonyms | Pterosin H, 39004-41-6, 6-(2-chloroethyl)-2,2,5,7-tetramethyl-2,3-dihydro-1H-inden-1-one, HYPOLEPIN A, 6-(2-chloroethyl)-2,2,5,7-tetramethyl-3H-inden-1-one, DTXSID60959843, CHEBI:169521, 6-(2-Chloroethyl)-2,3-dihydro-2,2,5,7-tetramethyl-1H-inden-1-one, 1H-Inden-1-one, 6-(2-chloroethyl)-2,3-dihydro-2,2,5,7-tetramethyl-, 6-(2-Chloroethyl)-2,2,5,7-tetramethyl-1-indanone, 6-(2-Chloroethyl)-2,3-dihydro-2,2,5,7-tetramethyl-1H-inden-1-one, 9CI |
|---|---|
| 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 | CC1CCC2CCCCC12 |
| Np Classifier Class | Illudalane sesquiterpenoids |
| Deep Smiles | ClCCccC)cccc6C))C=O)CC5)C)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Indanes |
| Description | Isolated from Pteridium aquilinum (bracken fern). Pterosin H is found in green vegetables and root vegetables. |
| Scaffold Graph Node Level | OC1CCC2CCCCC12 |
| Classyfire Subclass | Indanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 310.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-(2-chloroethyl)-2,2,5,7-tetramethyl-3H-inden-1-one |
| Prediction Hob | 1.0 |
| Class | Indanes |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.2 |
| Superclass | Benzenoids |
| Subclass | Indanones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H19ClO |
| Scaffold Graph Node Bond Level | O=C1CCc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CPNGMVOUDSBLOG-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5333333333333333 |
| Logs | -4.85 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 4.421 |
| Synonyms | 6-(2-Chloroethyl)-2,2,5,7-tetramethyl-1-indanone, 6-(2-Chloroethyl)-2,3-dihydro-2,2,5,7-tetramethyl-1H-inden-1-one, 9CI, Hypolepin A, 6-(2-Chloroethyl)-2,3-dihydro-2,2,5,7-tetramethyl-1H-inden-1-one, 9ci, Hypolepin a, hypolepin a, pterosin h |
| Esol Class | Moderately soluble |
| Functional Groups | CCl, cC(C)=O |
| Compound Name | Pterosin H |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.112 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.112 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 250.76 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.157344270588235 |
| Inchi | InChI=1S/C15H19ClO/c1-9-7-11-8-15(3,4)14(17)13(11)10(2)12(9)5-6-16/h7H,5-6,8H2,1-4H3 |
| Smiles | CC1=CC2=C(C(=C1CCCl)C)C(=O)C(C2)(C)C |
| Nring | 2.0 |
| 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 Artemisia Lactiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Attalea Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Buddleja Davidii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Caragana Jubata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Catalpa Ovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Citrus Hassaku (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Coutarea Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Crepidiastrum Sonchifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Dipsacus Asper (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Duguetia Calycina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Eriostemon Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Garcinia Pyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Greenwayodendron Oliveri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Hymenothrix Wislizenii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Hypolepis Punctata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Jacaranda Chelonia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Ophryosporus Floribundus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Payena Lucida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Peperomia Tetraphylla (Plant) Rel Props:Source_db:npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Phalaris Canariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Plumbagella Micrantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Pteridium Aquilinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Rhaphidophora Decursiva (Plant) Rel Props:Source_db:npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Rivina Humilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Samadera Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Tanacetum Parthenifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all