(+)-germacrene A
PubChem CID: 9548705
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| Compound Synonyms | (+)-germacrene A, germacrene a, (+) Germacrene A, (+)-(R)-germacrene A, 28028-64-0, Germacrene, (1E,5E,8R)-1,5-dimethyl-8-prop-1-en-2-ylcyclodeca-1,5-diene, 8-Isopropenyl-1,5-dimethyl-cyclodeca-1,5-diene, CHEBI:41595, DTXSID301027123, LMPR0103090001, (1E,4E)-germacra-1(10),4,11(12)-triene, Q27104477, (1E,5E,8R)-8-isopropenyl-1,5-dimethylcyclodeca-1,5-diene, (1Z,5E,8R)-1,5-dimethyl-8-(1-methylethenyl)cyclodeca-1,5-diene |
|---|---|
| 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=CCC/C=C/C[C@@H]CC%10))C=C)C)))))/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 | 278.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1E,5E,8R)-1,5-dimethyl-8-prop-1-en-2-ylcyclodeca-1,5-diene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1=CCCCCC=CCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XMRKUJJDDKYUHV-DFSVIBJJSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -5.678 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.539 |
| Synonyms | (+)-germacrene a, germacrene, germacrene a* |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, C=C(C)C |
| Compound Name | (+)-germacrene A |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -4.7391134 |
| Inchi | InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/b13-6+,14-9+/t15-/m1/s1 |
| Smiles | C/C/1=C\CC/C(=C/C[C@@H](CC1)C(=C)C)/C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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