Sesquithuriferol
PubChem CID: 91750097
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| Compound Synonyms | Sesquithuriferol, UQKRCCOELQIGCU-GMRBNDCZSA-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 | C1CC2CCC3CCC2(C1)C3 |
| Np Classifier Class | Clovane sesquiterpenoids, Prezizaane sesquiterpenoids |
| Deep Smiles | O[C@@H][C@@]C)CC[C@]C5)CC7C)C))CC[C@H]5C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CC2CCC3CCC2(C1)C3 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 321.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2R,7R,8S)-2,6,6,8-tetramethyltricyclo[6.2.1.01,5]undecan-7-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1CC2CCC3CCC2(C1)C3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UQKRCCOELQIGCU-GMRBNDCZSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -3.766 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.61 |
| Synonyms | sesquithuriferol |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | Sesquithuriferol |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.9151063999999995 |
| Inchi | InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12(16)14(4)7-8-15(10,11)9-14/h10-12,16H,5-9H2,1-4H3/t10-,11?,12+,14+,15-/m1/s1 |
| Smiles | C[C@@H]1CCC2[C@@]13CC[C@@](C3)([C@H](C2(C)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
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700004 - 2. Outgoing r'ship
FOUND_INto/from Cupressus Funebris (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1676 - 3. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Juniperus Communis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1527 - 5. Outgoing r'ship
FOUND_INto/from Lindera Aggregata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all