delta-Cadinol #1
PubChem CID: 6431456
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| Compound Synonyms | .delta.-Cadinol #1, .delta.-Cadinol #2, ISOIDIYKQYJGMC-AUXXQLBISA-N |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Description | Delta-cadinol, also known as δ-cadinol, is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Delta-cadinol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Delta-cadinol is a herbal tasting compound and can be found in a number of food items such as cloves, parsley, lemon balm, and common sage, which makes delta-cadinol a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 292.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (8R)-2,5-dimethyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydro-1H-naphthalen-2-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 | ISOIDIYKQYJGMC-AUXXQLBISA-N |
| Fcsp3 | 0.8666666666666667 |
| Rotatable Bond Count | 1.0 |
| Synonyms | Cedreanol, Sesquigoyol, Torreyol, Δ-cadinol |
| Compound Name | delta-Cadinol #1 |
| 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)12-6-5-11(3)13-7-8-15(4,16)9-14(12)13/h5,10,12-14,16H,6-9H2,1-4H3/t12-,13?,14?,15?/m1/s1 |
| Smiles | CC1=CC[C@@H](C2C1CCC(C2)(C)O)C(C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Melissa Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Origanum Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Petroselinum Crispum (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:fooddb_chem_all