Isolongifolen-5-one
PubChem CID: 600416
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| Compound Synonyms | Isolongifolen-5-one, HJIXDFZKWWWXSC-UHFFFAOYSA-N, Q67879960 |
|---|---|
| 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 | CC1CC2CC3CCCCC13C2 |
| Deep Smiles | O=CCCCC5C=CCCC6C)C)))))C5C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CC3CCCCC13C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 400.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-en-10-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | O=C1CC2CC3=CCCCC13C2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HJIXDFZKWWWXSC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -4.279 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.925 |
| Synonyms | isolongifolen-5-one |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC=C(C)C |
| Compound Name | Isolongifolen-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.209708 |
| Inchi | InChI=1S/C15H22O/c1-13(2)7-5-6-11-14(3,4)10-8-12(16)15(11,13)9-10/h6,10H,5,7-9H2,1-4H3 |
| Smiles | CC1(CCC=C2C13CC(C2(C)C)CC3=O)C |
| Nring | 3.0 |
| 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 Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cyperus Rotundus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all