(3S)-4-hydroxy-1-(1-hydroxy-5-methylnaphthalen-2-yl)-3-methylbutan-1-one
PubChem CID: 162862467
Connections displayed (default: 10).
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 315.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-4-hydroxy-1-(1-hydroxy-5-methylnaphthalen-2-yl)-3-methylbutan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C16H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UOEIVDDCFOUBGB-JTQLQIEISA-N |
| Fcsp3 | 0.3125 |
| Logs | -4.121 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.975 |
| Compound Name | (3S)-4-hydroxy-1-(1-hydroxy-5-methylnaphthalen-2-yl)-3-methylbutan-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 258.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 258.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.746839084210526 |
| Inchi | InChI=1S/C16H18O3/c1-10(9-17)8-15(18)14-7-6-12-11(2)4-3-5-13(12)16(14)19/h3-7,10,17,19H,8-9H2,1-2H3/t10-/m0/s1 |
| Smiles | CC1=C2C=CC(=C(C2=CC=C1)O)C(=O)C[C@H](C)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amentotaxus Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Siversiana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Camptothecium Lutescens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Deguelia Hatschbachii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Delphinium Cyphoplectrum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Dioscorea Communis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Notholaena Dealbata (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Salvia Przewalskii (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Stauntonia Obovatifoliola (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Uvaria Klaineana (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Viburnum Sieboldi (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Vicia Sativa (Plant) Rel Props:Source_db:cmaup_ingredients