Khusiol
PubChem CID: 15161428
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Khusiol, SCHEMBL5066801, (1S,2S,5S,7S,8R)-2,6,6,7-tetramethyltricyclo[5.2.2.01,5]undecan-8-ol |
|---|---|
| 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 | C1CC2CC3CCC2(C1)CC3 |
| Np Classifier Class | Cedrane and Isocedrane sesquiterpenoids |
| Deep Smiles | C[C@H]CC[C@H][C@]5CC[C@][C@@H]C6)O))C6C)C))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CC2CC3CCC2(C1)CC3 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 321.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2S,5S,7S,8R)-2,6,6,7-tetramethyltricyclo[5.2.2.01,5]undecan-8-ol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1CC2CC3CCC2(C1)CC3 |
| Inchi Key | CSTOJISGDOIIDQ-PRSHDEELSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | khusiol |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | Khusiol |
| 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/c1-10-5-6-11-13(2,3)14(4)7-8-15(10,11)9-12(14)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12+,14+,15-/m0/s1 |
| Smiles | C[C@H]1CC[C@H]2[C@]13CC[C@@](C2(C)C)([C@@H](C3)O)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 Acorus Calamus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700004 - 2. Outgoing r'ship
FOUND_INto/from Chrysopogon Zizanioides (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788185042084