Pterosin I
PubChem CID: 161891
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| Compound Synonyms | Pterosin I, 35944-01-5, 1H-Inden-1-one, 2,3-dihydro-6-(2-methoxyethyl)-2,2,5,7-tetramethyl-, SCHEMBL13242318, DTXSID30957351, 2,3-Dihydro-6-(2-methoxyethyl)-2,2,5,7-tetramethyl-1H-inden-1-one, 6-(2-Methoxyethyl)-2,2,5,7-tetramethyl-2,3-dihydro-1H-inden-1-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC12 |
| Np Classifier Class | Illudalane sesquiterpenoids |
| Deep Smiles | COCCccC)cccc6C))C=O)CC5)C)C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Indanes |
| Scaffold Graph Node Level | OC1CCC2CCCCC12 |
| Classyfire Subclass | Indanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 321.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-(2-methoxyethyl)-2,2,5,7-tetramethyl-3H-inden-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H22O2 |
| Scaffold Graph Node Bond Level | O=C1CCc2ccccc21 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OJOSRHYPGDXYOR-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5625 |
| Rotatable Bond Count | 3.0 |
| Synonyms | pterosin i |
| Esol Class | Soluble |
| Functional Groups | COC, cC(C)=O |
| Compound Name | Pterosin I |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 246.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 246.34 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.5832366666666657 |
| Inchi | InChI=1S/C16H22O2/c1-10-8-12-9-16(3,4)15(17)14(12)11(2)13(10)6-7-18-5/h8H,6-7,9H2,1-5H3 |
| Smiles | CC1=CC2=C(C(=C1CCOC)C)C(=O)C(C2)(C)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 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