1-epi-Cubebol
PubChem CID: 91753170
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| Compound Synonyms | 1-epi-Cubebol, KONGRWVLXLWGDV-LDVAGVGHSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC23CCCC2C3C1 |
| Np Classifier Class | Cubebane sesquiterpenoids |
| Deep Smiles | CC[C@H]CC[C@@H]C[C@@H]6[C@@H]3[C@@]C)O)CC6))))))C)))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC23CCCC2C3C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 311.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4S,5S,6S,7R,10S)-4,10-dimethyl-7-propan-2-yltricyclo[4.4.0.01,5]decan-4-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1CCC23CCCC2C3C1 |
| Inchi Key | KONGRWVLXLWGDV-LDVAGVGHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 1-epi-cubebol |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | 1-epi-Cubebol |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11+,12-,13+,14-,15?/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]([C@@H]2C13[C@H]2[C@@](CC3)(C)O)C(C)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 Hypericum Japonicum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2012.728082 - 2. Outgoing r'ship
FOUND_INto/from Mikania Cordata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699596 - 3. Outgoing r'ship
FOUND_INto/from Sphagneticola Trilobata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2013.822431