Cadinol
PubChem CID: 6428423
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Cadinol, (1R,4S)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol, trans-Cadinol, 1.beta.-Cadin-4-en-10-ol, Torreiol, SCHEMBL13627136, LHYHMMRYTDARSZ-VXGQWTEUSA-N, 1-Naphthalenol, 1,2,3,4,4a,7,8,8a-octahydro-1,6-dimethyl-4-(1-methylethyl)-, [1R-(1.alpha.,4.beta.,4a.beta.,8a.beta.)]- |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Description | Cadinol is also known as alpha-cadinol. Cadinol is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Cadinol can be found in spearmint, which makes cadinol a potential biomarker for the consumption of this food product. Cadinol is any of several organic compounds with formula C 15H 26O, especially: α-cadinol δ-cadinol (torreyol, sesquigoyol, pilgerol, albicaulol) T-cadinol . |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 292.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,4S)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 3.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C15H26O |
| Prediction Swissadme | 1.0 |
| Inchi Key | LHYHMMRYTDARSZ-VXGQWTEUSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.558 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.944 |
| Synonyms | Trans-cadinol, alpha-Cadinol |
| Compound Name | Cadinol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Esol | -3.2569064 |
| Inchi | InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13?,14?,15+/m0/s1 |
| Smiles | CC1=CC2[C@@H](CC[C@@](C2CC1)(C)O)C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Conocephalum Conicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rhododendron Micranthum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all