Isogermacrene
PubChem CID: 91749707
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| Compound Synonyms | Isogermacrene, (+)-(S)-isogermacrene A, YSOYXLPARMWZFY-GFIAIGKSSA-N, YSOYXLPARMWZFY-JQYHBQCDSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCCCCCC1 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | C/C=C[C@@H]CCC/C=C/CC%10)))/C)))))C=C)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Scaffold Graph Node Level | C1CCCCCCCCC1 |
| Classyfire Subclass | Branched unsaturated hydrocarbons |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 278.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1E,5E,7R)-1,5-dimethyl-7-prop-1-en-2-ylcyclodeca-1,5-diene |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1=CCCCCC=CCC1 |
| Inchi Key | YSOYXLPARMWZFY-GFIAIGKSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | isogermacrene |
| Esol Class | Moderately soluble |
| Functional Groups | C/C(C)=C/C, C/C=C(/C)C, C=C(C)C |
| Compound Name | Isogermacrene |
| Exact Mass | 204.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 204.35 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24/c1-12(2)15-10-6-8-13(3)7-5-9-14(4)11-15/h7,11,15H,1,5-6,8-10H2,2-4H3/b13-7+,14-11+/t15-/m1/s1 |
| Smiles | C/C/1=C\CC/C(=C/[C@@H](CCC1)C(=C)C)/C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1365