Germacrane
PubChem CID: 9548707
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| Compound Synonyms | germacrane, (1R,4s,7S)-4-isopropyl-1,7-dimethylcyclodecane, (1R,4s,7S)-1,7-dimethyl-4-(propan-2-yl)cyclodecane, CHEBI:36514, (1R,7S)-1,7-dimethyl-4-propan-2-ylcyclodecane, (1S,7R)-1,7-dimethyl-4-propan-2-ylcyclodecane, Q27116865 |
|---|---|
| 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 | Menthane monoterpenoids |
| Deep Smiles | C[C@@H]CCC[C@H]C)CCCCC%10))CC)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCCCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 145.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,7S)-1,7-dimethyl-4-propan-2-ylcyclodecane |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H30 |
| Scaffold Graph Node Bond Level | C1CCCCCCCCC1 |
| Inchi Key | IBMAYSYTZAVZPY-YIONKMFJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | germacrane |
| Esol Class | Poorly soluble |
| Compound Name | Germacrane |
| Exact Mass | 210.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.235 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 210.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H30/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h12-15H,5-11H2,1-4H3/t13-,14+,15? |
| Smiles | C[C@@H]1CCC[C@@H](CCC(CC1)C(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Aromatica (Plant) Rel Props:Reference:ISBN:9788172362140 - 2. Outgoing r'ship
FOUND_INto/from Inula Helenium (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12392098 - 3. Outgoing r'ship
FOUND_INto/from Thymus Serpyllum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643816