Isomustakone
PubChem CID: 91748747
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| Compound Synonyms | isomustakone, GZLLVGOKTRVUIU-QAVIKODMSA-N, Q67879963 |
|---|---|
| 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 | CC1CCC2C3CCCC2C13 |
| Np Classifier Class | Copaane sesquiterpenoids |
| Deep Smiles | CCCCCCC[C@H]6[C@H]4C=O)C=C6))))))C)))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCC2C3CCCC2C13 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 341.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,7S)-1-methyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-4-en-3-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H20O |
| Scaffold Graph Node Bond Level | O=C1C=CC2C3CCCC2C13 |
| Inchi Key | GZLLVGOKTRVUIU-QAVIKODMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | isomustakone |
| Esol Class | Soluble |
| Functional Groups | CC=CC(C)=O |
| Compound Name | Isomustakone |
| Exact Mass | 204.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 204.31 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H20O/c1-8(2)9-6-7-14(3)10-4-5-11(15)13(14)12(9)10/h4-5,8-10,12-13H,6-7H2,1-3H3/t9?,10?,12-,13+,14?/m0/s1 |
| Smiles | CC(C)C1CCC2([C@H]3[C@@H]1C2C=CC3=O)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 Cyperus Rotundus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2004.10643373