Germacrene D, 1,10-epoxide
PubChem CID: 91747492
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| Compound Synonyms | Germacrene D, 1,10-epoxide, KCOVYKLMLVCCRK-DAPDZSFNSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCCCCC1 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | COCCCC=C)/C=C/[C@@H]CCC%10C))))CC)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCCCCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 265.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1E,10S)-6-methoxy-7-methyl-3-methylidene-10-propan-2-ylcyclodecene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C16H28O |
| Scaffold Graph Node Bond Level | C=C1C=CCCCCCCC1 |
| Inchi Key | KCOVYKLMLVCCRK-DAPDZSFNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | germacrene d-1,10-epoxide, germacrene-d-1,10,epoxide |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)/C=C/C, COC |
| Compound Name | Germacrene D, 1,10-epoxide |
| Exact Mass | 236.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.214 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 236.39 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H28O/c1-12(2)15-9-6-13(3)7-11-16(17-5)14(4)8-10-15/h6,9,12,14-16H,3,7-8,10-11H2,1-2,4-5H3/b9-6+/t14?,15-,16?/m0/s1 |
| Smiles | CC1CC[C@H](/C=C/C(=C)CCC1OC)C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643630 - 2. Outgoing r'ship
FOUND_INto/from Hyssopus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698459 - 3. Outgoing r'ship
FOUND_INto/from Mikania Cordata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712112