Atractylol
PubChem CID: 5321065
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| Compound Synonyms | Atractylol, Atractyline, BCP16937, Naphtho[2,3-b]furan, 4,4a.alpha.,5,6,7,8,8a,9-octahydro-3,8a.beta.-dimethyl-5-methylene-, AKOS032947835, 3,8a-dimethyl-5-methylidene-4H,4aH,6H,7H,8H,9H-naphtho[2,3-b]furan |
|---|---|
| Topological Polar Surface Area | 13.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 309.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Xlogp | 4.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C15H20O |
| Prediction Swissadme | 0.0 |
| Inchi Key | TYPSVDGIQAOBAD-UHFFFAOYSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.619 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.351 |
| Compound Name | Atractylol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 216.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 216.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -3.9135587999999997 |
| Inchi | InChI=1S/C15H20O/c1-10-5-4-6-15(3)8-14-12(7-13(10)15)11(2)9-16-14/h9,13H,1,4-8H2,2-3H3 |
| Smiles | CC1=COC2=C1CC3C(=C)CCCC3(C2)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Atractylodes Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients