Ligujapone
PubChem CID: 5325815
Connections displayed (default: 10).
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| Compound Synonyms | Ligujapone, AN-756/21193001 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 308.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-6-hydroxy-5-methyl-3-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C14H16O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UZKOTPOLHDUORI-JTQLQIEISA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | -3.259 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.944 |
| Compound Name | Ligujapone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 216.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 216.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.408436 |
| Inchi | InChI=1S/C14H16O2/c1-8(2)10-6-12-9(3)13(15)5-4-11(12)14(16)7-10/h4-5,10,15H,1,6-7H2,2-3H3/t10-/m0/s1 |
| Smiles | CC1=C(C=CC2=C1C[C@@H](CC2=O)C(=C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Lutea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sinomenium Acutum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Viscum Multinerve (Plant) Rel Props:Source_db:cmaup_ingredients