Candol B
PubChem CID: 101289732
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| Compound Synonyms | ent-Kaurenol, Candol B, ent-Kaur-16-en-19-ol, (-)-Kaur-16-en-18-ol |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 468.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,4S,5S,9S,10R,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 5.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diterpenoids |
| Molecular Formula | C20H32O |
| Prediction Swissadme | 0.0 |
| Inchi Key | TUJQVRFWMWRMIO-DAUOMPHXSA-N |
| Fcsp3 | 0.9 |
| Logs | 1.184 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 2.075 |
| Synonyms | (-)-Kaur-16-en-19-ol, (4beta)-Kaur-16-en-18-ol, (4Β)-kaur-16-en-18-ol, 16-Kauren-18-ol, 4beta-Kaur-16-en-19-ol, 4Β-kaur-16-en-19-ol, ent-18-Hydroxykaur-16-ene, Kaur-16-en-19-ol, ent-Kaur-16-en-19-ol, Candol B |
| Compound Name | Candol B |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 288.245 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.245 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 288.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Esol | -5.027545 |
| Inchi | InChI=1S/C20H32O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h15-17,21H,1,4-13H2,2-3H3/t15-,16-,17+,18-,19-,20-/m1/s1 |
| Smiles | C[C@@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)C)CO |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Kaurane diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Gentianopsis Paludosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rosa Hybrid (Plant) Rel Props:Source_db:cmaup_ingredients