Nardoguaianone J
PubChem CID: 5320011
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| Compound Synonyms | Nardoguaianone J, (3R,8R)-8-hydroxy-3,8-dimethyl-5-propan-2-yl-2,3,6,7-tetrahydroazulen-1-one, 443128-64-1, HY-N10588A, CS-0616160, G88883 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 415.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,8R)-8-hydroxy-3,8-dimethyl-5-propan-2-yl-2,3,6,7-tetrahydroazulen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FTRAYGSWEQETHN-MEBBXXQBSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.077 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.864 |
| Compound Name | Nardoguaianone J |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2475017999999998 |
| Inchi | InChI=1S/C15H22O2/c1-9(2)11-5-6-15(4,17)14-12(8-11)10(3)7-13(14)16/h8-10,17H,5-7H2,1-4H3/t10-,15-/m1/s1 |
| Smiles | C[C@@H]1CC(=O)C2=C1C=C(CC[C@@]2(C)O)C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Kopsia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ribes Sanguineum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Stachys Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients