(1S,2R,5S,6S,7R,8S)-2,8-dimethyl-5-propan-2-yltricyclo[4.4.0.02,8]decan-7-ol
PubChem CID: 101289803
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| 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 | C1CC2CC3CCC2C3C1 |
| Np Classifier Class | Isodaucane sesquiterpenoids |
| Deep Smiles | CC[C@@H]CC[C@@][C@@H][C@H]6[C@@H]O)[C@@]5C)CC6))))))C)))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC3CCC2C3C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 311.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2R,5S,6S,7R,8S)-2,8-dimethyl-5-propan-2-yltricyclo[4.4.0.02,8]decan-7-ol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1CC2CC3CCC2C3C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OKGYYQFRSOUSFJ-PKCACUDHSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -3.95 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.921 |
| Synonyms | copaborneol |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | (1S,2R,5S,6S,7R,8S)-2,8-dimethyl-5-propan-2-yltricyclo[4.4.0.02,8]decan-7-ol |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -3.8743064 |
| Inchi | InChI=1S/C15H26O/c1-9(2)10-5-7-14(3)11-6-8-15(14,4)13(16)12(10)11/h9-13,16H,5-8H2,1-4H3/t10-,11-,12-,13+,14+,15+/m0/s1 |
| Smiles | CC(C)[C@@H]1CC[C@@]2([C@@H]3[C@H]1[C@H]([C@]2(CC3)C)O)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
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FOUND_INto/from Hypericum Calycinum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9699026 - 4. Outgoing r'ship
FOUND_INto/from Hypericum Monogynum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9699026 - 5. Outgoing r'ship
FOUND_INto/from Hypericum Patulum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9699026 - 6. Outgoing r'ship
FOUND_INto/from Laggera Pterodonta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Teucrium Chamaedrys (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700133 - 8. Outgoing r'ship
FOUND_INto/from Xanthium Orientale (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3084