Presilphiperfolan-8-ol
PubChem CID: 91747319
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| Compound Synonyms | Presilphiperfolan-8-ol, ZCRYDCBITZERMT-AEMIBAHXSA-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 | C1CC2CCC3CCC(C1)C23 |
| Np Classifier Class | Presilphiperfolane and Probotryane sesquiterpenoids |
| Deep Smiles | C[C@@H]CCC[C@@]C6CC[C@@]5C)CC8C)C)))))))O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CCC3CCC(C1)C23 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 321.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4S,8R,11R)-2,2,4,8-tetramethyltricyclo[5.3.1.04,11]undecan-11-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 | C1CC2CCC3CCC(C1)C23 |
| Inchi Key | ZCRYDCBITZERMT-AEMIBAHXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | presilphiperfolan-8-ol |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | Presilphiperfolan-8-ol |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H26O/c1-10-5-6-12-13(2,3)9-14(4)8-7-11(10)15(12,14)16/h10-12,16H,5-9H2,1-4H3/t10-,11?,12?,14+,15-/m1/s1 |
| Smiles | C[C@@H]1CCC2[C@@]3(C1CC[C@]3(CC2(C)C)C)O |
| 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 Clinopodium Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700100 - 2. Outgoing r'ship
FOUND_INto/from Inula Cuspidata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2014.891264 - 3. Outgoing r'ship
FOUND_INto/from Leonurus Cardiaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9699966